N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 702482
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H24N6OS/c1-10-11(2)24-15(19-10)7-8-18-16(23)14-9-22(21-20-14)13-5-3-12(17)4-6-13/h9,12-13H,3-8,17H2,1-2H3,(H,18,23)/t12-,13+
• InChIKey: LLXVJUVHDLCXRT-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.742799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.772292
• LogD (pH = 7.4): -1.4829224
• Log P: 1.085504
• 摩尔折射率: 104.7579 cm^3
• 极化性: 35.495983 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.41
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5