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

• ChemBase编号: 359796
• 分子式: C25H26N6OS
• 平均质量: 458.57854
• 单一同位素质量: 458.18888048
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cnccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1cccnc1)Cc1ccccc1)Cc1cscn1
• InChI: InChI=1S/C25H26N6OS/c1-29(15-21-17-33-18-27-21)25(32)24-22-16-30(13-20-8-5-10-26-12-20)11-9-23(22)31(28-24)14-19-6-3-2-4-7-19/h2-8,10,12,17-18H,9,11,13-16H2,1H3
• InChIKey: ALGIHFKCCFTLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-methyl-5-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N-methyl-5-(3-pyridinylmethyl)-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): 1.3189452
• LogD (pH = 7.4): 2.389279
• Log P: 2.453545
• 摩尔折射率: 141.6685 cm^3
• 极化性: 49.157085 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7