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

• ChemBase编号: 751326
• 分子式: C25H27N7O2S
• 平均质量: 489.59258
• 单一同位素质量: 489.19469414
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)Cn1nc(cc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cc1ccn(n1)CC(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C25H27N7O2S/c1-18-8-11-31(27-18)15-23(33)30-10-9-22-21(14-30)24(25(34)29(2)13-20-16-35-17-26-20)28-32(22)12-19-6-4-3-5-7-19/h3-8,11,16-17H,9-10,12-15H2,1-2H3
• InChIKey: OTGNUVFOBKUZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-methyl-5-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-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-[2-(3-methylpyrazol-1-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N-methyl-5-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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

• LogD (pH = 7.4): 1.4074309
• Log P: 1.4074439
• 摩尔折射率: 156.4778 cm^3
• 极化性: 50.270634 Å^3
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.406414

Provided by Chembridge

• Log P: 1.26
• LOG S: -4.39
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0