N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 439221
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NC(c1ncnn1CC)C1CC1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C19H23N7O2/c1-3-25-18(20-12-21-25)17(14-9-10-14)22-16(27)11-24-13(2)23-26(19(24)28)15-7-5-4-6-8-15/h4-8,12,14,17H,3,9-11H2,1-2H3,(H,22,27)
• InChIKey: HKGBGWCXCAJHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.331888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3284523
• LogD (pH = 7.4): 1.3284855
• Log P: 1.3284904
• 摩尔折射率: 113.9931 cm^3
• 极化性: 38.87462 Å^3
• 极化表面积: 95.72 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: 1.32
• LOG S: -3.11
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 7