2-amino-4-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 454380
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(sc2c1c(cc(C(=O)N[C@@H]1CC[C@@H](n3cnnc3)CC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H20N6OS/c1-10-6-11(7-14-15(10)22-17(18)25-14)16(24)21-12-2-4-13(5-3-12)23-8-19-20-9-23/h6-9,12-13H,2-5H2,1H3,(H2,18,22)(H,21,24)/t12-,13-
• InChIKey: FTXPTXWFFOOXBH-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-4-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.808193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5731444
• LogD (pH = 7.4): 1.6052369
• Log P: 1.6056628
• 摩尔折射率: 98.8668 cm^3
• 极化性: 37.133617 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3