N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 589078
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-9-15(2)23(22-14)13-20(7-8-20)12-21-19(24)17-10-16-5-3-4-6-18(16)25-11-17/h3-6,9,17H,7-8,10-13H2,1-2H3,(H,21,24)
• InChIKey: BGMFDQBQMCEQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2208152
• LogD (pH = 7.4): 2.2238004
• Log P: 2.2238386
• Molar Refractivity: 107.7927 cm^3
• Polarizability: 37.253567 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.460169

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.79
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5