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

• ChemBase编号: 336396
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C17H27N7O/c1-12(2)9-23-11-19-7-15(23)8-20-17(25)16-10-24(22-21-16)14-5-3-13(18)4-6-14/h7,10-14H,3-6,8-9,18H2,1-2H3,(H,20,25)/t13-,14+
• InChIKey: CFRWWWQIGIVMPQ-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7230678
• LogD (pH = 7.4): -1.9920335
• Log P: 0.6058362
• 摩尔折射率: 107.3485 cm^3
• 极化性: 36.428066 Å^3
• 极化表面积: 103.65 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: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.8
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6