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

• ChemBase编号: 466010
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)COc1ccccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)COc1ccccc1
• InChI: InChI=1S/C24H27N5O3S/c1-27(12-18-15-33-16-25-18)24(31)23-20-13-28(22(30)14-32-19-5-3-2-4-6-19)10-9-21(20)29(26-23)11-17-7-8-17/h2-6,15-17H,7-14H2,1H3
• InChIKey: RTGQIOSJQUJGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(2-phenoxyacetyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-(2-phenoxyacetyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(phenoxyacetyl)-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

• Acid pKa: 16.538342
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7465024
• LogD (pH = 7.4): 1.7466447
• Log P: 1.7466465
• 摩尔折射率: 136.7755 cm^3
• 极化性: 47.59033 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.76
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8