N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 574874
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C17H24N6OS/c1-10-19-16-13(3-2-4-15(16)25-10)20-17(24)14-9-23(22-21-14)12-7-5-11(18)6-8-12/h9,11-13H,2-8,18H2,1H3,(H,20,24)/t11-,12+,13?
• InChIKey: JNTZBBBLLKMWLM-FUNVUKJBSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.676819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3832566
• LogD (pH = 7.4): -1.0921326
• Log P: 1.4662155
• 摩尔折射率: 107.1972 cm^3
• 极化性: 36.611763 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.43
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3