N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 862069
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C16H24N6O2/c1-10(2)15-7-12(20-24-15)8-18-16(23)14-9-22(21-19-14)13-5-3-11(17)4-6-13/h7,9-11,13H,3-6,8,17H2,1-2H3,(H,18,23)/t11-,13+
• InChIKey: VDNQGFPROWMGQA-BJHJDKERSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(5-isopropylisoxazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.498892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9842223
• LogD (pH = 7.4): -1.6947997
• Log P: 0.8283311
• 摩尔折射率: 100.9404 cm^3
• 极化性: 33.792965 Å^3
• 极化表面积: 111.86 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: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.89
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 5