N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 576353
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H20N4O2/c21-14(17-11-13-18-15(22)20-19-13)16(9-5-2-6-10-16)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,17,21)(H2,18,19,20,22)
• InChIKey: ZZSSEEDAHAUJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-phenylcyclohexane-1-carboxamide
• 别名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.413782
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1376894
• LogD (pH = 7.4): 2.101173
• Log P: 2.1381788
• 摩尔折射率: 81.7673 cm^3
• 极化性: 31.57953 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.3
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4