N,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 691904
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C20H27N5O/c1-23-10-9-18-17(14-23)19(22-21-18)20(26)24(2)12-15-8-11-25(13-15)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,22)
• InChIKey: UOWZYCRDVZSFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,5-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.924115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1174777
• LogD (pH = 7.4): 1.4396311
• Log P: 1.6093726
• 摩尔折射率: 106.1532 cm^3
• 极化性: 39.11455 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.09
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4