1-benzyl-N-methyl-5-(pyridine-2-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 481171
• 分子式: C25H24N6O2S
• 平均质量: 472.56206
• 单一同位素质量: 472.16814504
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)c1ncccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccn1)Cc1ccccc1)Cc1cscn1
• InChI: InChI=1S/C25H24N6O2S/c1-29(14-19-16-34-17-27-19)25(33)23-20-15-30(24(32)21-9-5-6-11-26-21)12-10-22(20)31(28-23)13-18-7-3-2-4-8-18/h2-9,11,16-17H,10,12-15H2,1H3
• InChIKey: AZQYYAZTTMSJNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1958318
• LogD (pH = 7.4): 2.1959891
• Log P: 2.195991
• 摩尔折射率: 141.6256 cm^3
• 极化性: 48.73671 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -4.5
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6