N-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 744903
• 分子式: C29H32N6O2
• 平均质量: 496.60338
• 单一同位素质量: 496.25867429
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(nn(c2CC1)CC=C)C(=O)NCc1ccccc1
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1c(=O)n(n(c1C)C)c1ccccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H32N6O2/c1-4-16-34-26-15-17-33(19-24-21(2)32(3)35(29(24)37)23-13-9-6-10-14-23)20-25(26)27(31-34)28(36)30-18-22-11-7-5-8-12-22/h4-14H,1,15-20H2,2-3H3,(H,30,36)
• InChIKey: ZMAFQUIRIPYOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-allyl-N-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2112286
• LogD (pH = 7.4): 2.656594
• Log P: 2.8419087
• 摩尔折射率: 158.4673 cm^3
• 极化性: 54.937504 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -6.23
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 8