N-[(5-phenylfuran-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 685673
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1oc(cc1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccc(o1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c21-15-6-8-16(9-7-15)25-13-18(23-24-25)20(26)22-12-17-10-11-19(27-17)14-4-2-1-3-5-14/h1-5,10-11,13,15-16H,6-9,12,21H2,(H,22,26)/t15-,16+
• InChIKey: UZYUUXQIZPPMLI-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenylfuran-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-phenylfuran-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(5-phenyl-2-furyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.547553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88982975
• LogD (pH = 7.4): -0.60071474
• Log P: 1.9333342
• 摩尔折射率: 113.2799 cm^3
• 极化性: 40.115715 Å^3
• 极化表面积: 98.97 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: 1.82
• LOG S: -3.42
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 5