N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 771900
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(c1onc(n1)CC(C)C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H27N7O2/c1-10(2)8-15-20-17(26-22-15)11(3)19-16(25)14-9-24(23-21-14)13-6-4-12(18)5-7-13/h9-13H,4-8,18H2,1-3H3,(H,19,25)/t11?,12-,13+
• InChIKey: JVEVCFOCAUJNBR-YHWZYXNKSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.451569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6195197
• LogD (pH = 7.4): -1.2363571
• Log P: 1.3511039
• 摩尔折射率: 108.7132 cm^3
• 极化性: 36.61733 Å^3
• 极化表面积: 124.75 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: 7
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.24
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6