1-benzyl-5-(2,2-diphenylethyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 628402
• 分子式: C30H32N4O
• 平均质量: 464.60128
• 单一同位素质量: 464.25761166
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC(c1ccccc1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)CC(c1ccccc1)c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C30H32N4O/c1-32(2)30(35)29-27-22-33(19-18-28(27)34(31-29)20-23-12-6-3-7-13-23)21-26(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26H,18-22H2,1-2H3
• InChIKey: SXLSNFPVZPMXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(2,2-diphenylethyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(2,2-diphenylethyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(2,2-diphenylethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9410836
• LogD (pH = 7.4): 3.634113
• Log P: 4.993918
• 摩尔折射率: 153.8482 cm^3
• 极化性: 54.0841 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7