N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 375587
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C19H26FN5O2/c1-3-27-18-9-4-13(10-16(18)20)12(2)22-19(26)17-11-25(24-23-17)15-7-5-14(21)6-8-15/h4,9-12,14-15H,3,5-8,21H2,1-2H3,(H,22,26)/t12?,14-,15+
• InChIKey: QUMRPAIVLCKDQV-LQDVMPOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75891876
• LogD (pH = 7.4): -0.47097415
• Log P: 2.1085103
• 摩尔折射率: 111.7223 cm^3
• 极化性: 38.211792 Å^3
• 极化表面积: 95.06 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: 1.54
• LOG S: -3.25
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6