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

• ChemBase编号: 725252
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c2CCN(C(=O)N(C)C)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)N(C)C
• InChI: InChI=1S/C22H24N4O/c1-25(2)22(27)26-14-13-19-18(15-26)21(24-23-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,13-15H2,1-2H3,(H,23,24)
• InChIKey: YCWSJSPZDKPBNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.933083
• LogD (pH = 7.4): 2.9332142
• Log P: 2.9332159
• 摩尔折射率: 108.3098 cm^3
• 极化性: 40.74318 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.04
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3