N,N-diethyl-1-[(1s,4s)-4-(3,3-dimethylbutanamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 418669
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)CC(C)(C)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)CC(C)(C)C)CC
• InChI: InChI=1S/C19H33N5O2/c1-6-23(7-2)18(26)16-13-24(22-21-16)15-10-8-14(9-11-15)20-17(25)12-19(3,4)5/h13-15H,6-12H2,1-5H3,(H,20,25)/t14-,15+
• InChIKey: DEXLWOIZNIABSU-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(3,3-dimethylbutanamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(3,3-dimethylbutanamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(3,3-dimethylbutanoyl)amino]cyclohexyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.203355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.274376
• LogD (pH = 7.4): 2.2743762
• Log P: 2.2743762
• 摩尔折射率: 113.352 cm^3
• 极化性: 38.98893 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.36
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5