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

• ChemBase编号: 416102
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCC(c1sccc1)N(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(c1cccs1)N(C)C
• InChI: InChI=1S/C17H26N6OS/c1-22(2)15(16-4-3-9-25-16)10-19-17(24)14-11-23(21-20-14)13-7-5-12(18)6-8-13/h3-4,9,11-13,15H,5-8,10,18H2,1-2H3,(H,19,24)/t12-,13+,15?
• InChIKey: QWNGHEWRIAGLHA-NNQSOWQGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9920244
• LogD (pH = 7.4): -1.9397235
• Log P: 1.3274933
• 摩尔折射率: 110.4545 cm^3
• 极化性: 38.031574 Å^3
• 极化表面积: 89.07 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: 2
• Log P: 0.23
• LOG S: -3.35
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6