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

• ChemBase编号: 673706
• 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(c(OC)ccc1)OC)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cccc(c1OC)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C25H29N5O4S/c1-28(12-17-14-35-15-26-17)25(32)22-19-13-29(10-9-20(19)30(27-22)11-16-7-8-16)24(31)18-5-4-6-21(33-2)23(18)34-3/h4-6,14-16H,7-13H2,1-3H3
• InChIKey: JTADPHCGKIGTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2,3-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-(2,3-dimethoxybenzoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2,3-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: 49.924244 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: 1.58
• LOG S: -4.24
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6