1-(cyclohexylmethyl)-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 321393
• 分子式: C21H31N5OS
• 平均质量: 401.56874
• 单一同位素质量: 401.22493164
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1nccs1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1nccs1)CC1CCCCC1)C
• InChI: InChI=1S/C21H31N5OS/c1-25(2)21(27)20-17-12-16(23-13-19-22-10-11-28-19)8-9-18(17)26(24-20)14-15-6-4-3-5-7-15/h10-11,15-16,23H,3-9,12-14H2,1-2H3
• InChIKey: HQXBCTJETAVVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6649539
• LogD (pH = 7.4): 2.3487532
• Log P: 2.8109922
• 摩尔折射率: 123.9695 cm^3
• 极化性: 42.973892 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6