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

• ChemBase编号: 860243
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1cnccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)Cc1cccnc1
• InChI: InChI=1S/C23H26N6O2S/c1-27(12-18-14-32-15-25-18)23(31)22-19-13-28(21(30)9-17-3-2-7-24-10-17)8-6-20(19)29(26-22)11-16-4-5-16/h2-3,7,10,14-16H,4-6,8-9,11-13H2,1H3
• InChIKey: OVTBCGZGZBCICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-[2-(pyridin-3-yl)acetyl]-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-(pyridin-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(3-pyridinylacetyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7652324
• LogD (pH = 7.4): 0.8452617
• Log P: 0.84641033
• 摩尔折射率: 133.3784 cm^3
• 极化性: 46.011303 Å^3
• 极化表面积: 84.22 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: 0
• Log P: 1.48
• LOG S: -3.58
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7