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

• ChemBase编号: 511029
• 分子式: C17H19ClN6O2
• 平均质量: 374.82476
• 单一同位素质量: 374.12580156
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCn1ncc(c1)Cl)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H19ClN6O2/c1-13-21-24(17(26)23(13)10-14-5-3-2-4-6-14)12-16(25)19-7-8-22-11-15(18)9-20-22/h2-6,9,11H,7-8,10,12H2,1H3,(H,19,25)
• InChIKey: FIKKQOMZJJKPLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3402948
• LogD (pH = 7.4): 1.340309
• Log P: 1.3403091
• 摩尔折射率: 108.1723 cm^3
• 极化性: 36.985615 Å^3
• 极化表面积: 82.83 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: 1
• Log P: -0.16
• LOG S: -3.11
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 7