1-(cyclopropylmethyl)-5-(2,5-dimethoxybenzoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 649751
• 分子式: C25H29N5O4S
• 平均质量: 495.59386
• 单一同位素质量: 495.19402543
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1c(ccc(c1)OC)OC)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)OC
• InChI: InChI=1S/C25H29N5O4S/c1-28(12-17-14-35-15-26-17)25(32)23-20-13-29(9-8-21(20)30(27-23)11-16-4-5-16)24(31)19-10-18(33-2)6-7-22(19)34-3/h6-7,10,14-16H,4-5,8-9,11-13H2,1-3H3
• InChIKey: XUQJGJBCDDCQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2,5-dimethoxybenzoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2,5-dimethoxybenzoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2,5-dimethoxybenzoyl)-N-methyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7684306
• LogD (pH = 7.4): 1.768573
• Log P: 1.7685748
• 摩尔折射率: 144.4103 cm^3
• 极化性: 49.92192 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -4.29
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6