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

• ChemBase编号: 846171
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H25N5OS/c19-13-5-7-14(8-6-13)23-10-16(21-22-23)18(24)20-9-12-11-25-17-4-2-1-3-15(12)17/h10-11,13-14H,1-9,19H2,(H,20,24)/t13-,14+
• InChIKey: HILYGMQSGAPVKF-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.662373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15218204
• LogD (pH = 7.4): 0.13634935
• Log P: 2.692261
• 摩尔折射率: 110.4014 cm^3
• 极化性: 37.455265 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.62
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4