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

• ChemBase编号: 334450
• 分子式: C23H22F2N4O2
• 平均质量: 424.4431864
• 单一同位素质量: 424.1710824
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)c1cc(c(cc1)F)F)C(=O)N(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C23H22F2N4O2/c1-27(2)23(31)21-17-14-28(22(30)16-8-9-18(24)19(25)12-16)11-10-20(17)29(26-21)13-15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: VLOVLIRLLFLEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(3,4-difluorobenzoyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(3,4-difluorobenzoyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(3,4-difluorobenzoyl)-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): 2.8484786
• LogD (pH = 7.4): 2.8484793
• Log P: 2.8484793
• 摩尔折射率: 125.2885 cm^3
• 极化性: 41.629566 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -5.2
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4