N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 429503
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H26N6O2/c1-11-15(12(2)25-21-11)4-3-9-19-17(24)16-10-23(22-20-16)14-7-5-13(18)6-8-14/h10,13-14H,3-9,18H2,1-2H3,(H,19,24)/t13-,14+
• InChIKey: JQAMDNPLNAJAQR-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.74784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0886736
• LogD (pH = 7.4): -1.8004228
• Log P: 0.7687053
• 摩尔折射率: 106.4145 cm^3
• 极化性: 35.54973 Å^3
• 极化表面积: 111.86 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: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.1
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 6