1-[1-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 435905
• Molecular Formular: C25H29N5O2S
• Molecular Mass: 463.59506
• Monoisotopic Mass: 463.20419619
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1sccc1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1cccs1)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O2S/c31-23-10-13-29(15-11-26-23)25(32)24-21-18-28(17-20-7-4-16-33-20)12-9-22(21)30(27-24)14-8-19-5-2-1-3-6-19/h1-7,16H,8-15,17-18H2,(H,26,31)
• InChIKey: ICBIZSSGYHGROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[1-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• Synonyms: 1-{[1-(2-phenylethyl)-5-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73732185
• LogD (pH = 7.4): 2.182831
• Log P: 2.368227
• Molar Refractivity: 141.7054 cm^3
• Polarizability: 49.123978 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.65
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6