N-cyclopropyl-5-[2-(1H-indazol-1-yl)acetyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 474812
• 分子式: C25H27N7O2S
• 平均质量: 489.59258
• 单一同位素质量: 489.19469414
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1ncc2c1cccc2)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1scnc1C)C(=O)NC1CC1)Cn1ncc2c1cccc2
• InChI: InChI=1S/C25H27N7O2S/c1-16-22(35-15-26-16)9-11-31-21-8-10-30(13-19(21)24(29-31)25(34)28-18-6-7-18)23(33)14-32-20-5-3-2-4-17(20)12-27-32/h2-5,12,15,18H,6-11,13-14H2,1H3,(H,28,34)
• InChIKey: RJYFYLNQDBQHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(1H-indazol-1-yl)acetyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(indazol-1-yl)acetyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(1H-indazol-1-ylacetyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2820177
• LogD (pH = 7.4): 1.2833488
• Log P: 1.2833658
• 摩尔折射率: 155.6791 cm^3
• 极化性: 51.031673 Å^3
• 极化表面积: 97.94 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: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -6.68
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7