2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(4-phenylazepane-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 681391
• Molecular Formular: C33H39N5O3
• Molecular Mass: 553.69446
• Monoisotopic Mass: 553.30529013
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(c3ccccc3)CCC2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCN1C(=O)c2c(C1=O)cccc2N1CCC(CC1)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C33H39N5O3/c1-23-22-24(2)38(34-23)21-20-37-32(40)28-11-6-12-29(30(28)33(37)41)35-17-14-27(15-18-35)31(39)36-16-7-10-26(13-19-36)25-8-4-3-5-9-25/h3-6,8-9,11-12,22,26-27H,7,10,13-21H2,1-2H3
• InChIKey: NNACCPHMSRRBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(4-phenylazepane-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[4-(4-phenylazepane-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{4-[(4-phenyl-1-azepanyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.011832
• LogD (pH = 7.4): 4.014894
• Log P: 4.0149336
• Molar Refractivity: 172.7578 cm^3
• Polarizability: 60.322506 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.27
• LOG S: -7.89
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 6