N-[2-methyl-6-(propan-2-yl)phenyl]-2-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}acetamide

• ChemBase编号: 695149
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: [nH]1c(=O)[nH]nc1CCNCC(=O)Nc1c(C(C)C)cccc1C
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CNCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H23N5O2/c1-10(2)12-6-4-5-11(3)15(12)19-14(22)9-17-8-7-13-18-16(23)21-20-13/h4-6,10,17H,7-9H2,1-3H3,(H,19,22)(H2,18,20,21,23)
• InChIKey: ZZNMFSXCIDKWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-6-(propan-2-yl)phenyl]-2-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-{[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• 别名: N-(2-isopropyl-6-methylphenyl)-2-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 8.648829
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.46670473
• LogD (pH = 7.4): 1.2270097
• Log P: 1.5127658
• 摩尔折射率: 89.5932 cm^3
• 极化性: 33.66977 Å^3
• 极化表面积: 94.62 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: 4
• 质子供体: 4
• Log P: 0.04
• LOG S: -2.86
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 7