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

• ChemBase编号: 332662
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(s1)C)C)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1sc(nc1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H29N5O3S/c1-15-23(34-16(2)26-15)25(32)29-12-11-21-20(14-29)22(24(31)27-18-6-7-18)28-30(21)13-10-17-4-8-19(33-3)9-5-17/h4-5,8-9,18H,6-7,10-14H2,1-3H3,(H,27,31)
• InChIKey: JTFNAFRCCZXHQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9815316
• LogD (pH = 7.4): 1.9816197
• Log P: 1.9816209
• 摩尔折射率: 142.4131 cm^3
• 极化性: 48.99702 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: 2.58
• LOG S: -6.98
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6