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

• ChemBase编号: 553261
• 分子式: C25H30N6O2S
• 平均质量: 478.6097
• 单一同位素质量: 478.21509523
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)c1cc(N(C)C)ccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)C
• InChI: InChI=1S/C25H30N6O2S/c1-28(2)20-6-4-5-18(11-20)24(32)30-10-9-22-21(14-30)23(27-31(22)12-17-7-8-17)25(33)29(3)13-19-15-34-16-26-19/h4-6,11,15-17H,7-10,12-14H2,1-3H3
• InChIKey: NCDIMJKZLIEIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[3-(dimethylamino)benzoyl]-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-[3-(dimethylamino)benzoyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[3-(dimethylamino)benzoyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.184553
• LogD (pH = 7.4): 2.191867
• Log P: 2.1919613
• 摩尔折射率: 145.9125 cm^3
• 极化性: 49.661346 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -5.17
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6