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

• ChemBase编号: 816587
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1nnn(c1)[C@H]1CC[C@@H](N)CC1)C
• Canonical SMILES: CC(c1nncn1C(C)C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H26N8O/c1-10(2)23-9-18-21-15(23)11(3)19-16(25)14-8-24(22-20-14)13-6-4-12(17)5-7-13/h8-13H,4-7,17H2,1-3H3,(H,19,25)/t11?,12-,13+
• InChIKey: ZZKCRXNORXVHLG-YHWZYXNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.691121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9573588
• LogD (pH = 7.4): -2.6688433
• Log P: -0.10821927
• 摩尔折射率: 106.9313 cm^3
• 极化性: 35.57795 Å^3
• 极化表面积: 116.54 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: -0.8
• LOG S: -2.35
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5