4-(5-chloro-2-methylphenyl)-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 483319
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: n1(c(=O)[nH]nc1CCNc1ccccc1)c1cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1c(CCNc2ccccc2)n[nH]c1=O)C
• InChI: InChI=1S/C17H17ClN4O/c1-12-7-8-13(18)11-15(12)22-16(20-21-17(22)23)9-10-19-14-5-3-2-4-6-14/h2-8,11,19H,9-10H2,1H3,(H,21,23)
• InChIKey: CPRPAXRCOXAOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methylphenyl)-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-chloro-2-methylphenyl)-5-[2-(phenylamino)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(2-anilinoethyl)-4-(5-chloro-2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.325155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7380466
• LogD (pH = 7.4): 3.8176749
• Log P: 3.823608
• 摩尔折射率: 92.078 cm^3
• 极化性: 34.38945 Å^3
• 极化表面积: 56.73 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: 2
• 质子供体: 2
• Log P: 4.11
• LOG S: -5.1
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5