N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 623498
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1csc(n1)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H27N5O3S/c1-15-25-20(14-33-15)24(31)28-11-10-21-19(13-28)22(23(30)26-17-5-6-17)27-29(21)12-9-16-3-7-18(32-2)8-4-16/h3-4,7-8,14,17H,5-6,9-13H2,1-2H3,(H,26,30)
• InChIKey: GZIMNRFJKVOGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.103658
• LogD (pH = 7.4): 2.1036615
• Log P: 2.1036618
• 摩尔折射率: 137.6655 cm^3
• 极化性: 47.240665 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.08
• LOG S: -6.43
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6