1-benzyl-N,N-dimethyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 584318
• 分子式: C25H26N6O2
• 平均质量: 442.51294
• 单一同位素质量: 442.2117241
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1nc3n(c1)cc(cc3)C)C2)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C25H26N6O2/c1-17-9-10-22-26-20(16-30(22)13-17)24(32)29-12-11-21-19(15-29)23(25(33)28(2)3)27-31(21)14-18-7-5-4-6-8-18/h4-10,13,16H,11-12,14-15H2,1-3H3
• InChIKey: IHHLNWLXCPCUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.239757
• LogD (pH = 7.4): 2.2485375
• Log P: 2.2486508
• 摩尔折射率: 139.4033 cm^3
• 极化性: 46.97147 Å^3
• 极化表面积: 75.74 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: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -5.6
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 4