4-(5-chloro-2-methylphenyl)-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 749794
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: n1(c(n[nH]c1=O)C1CN(CCC1)C)c1cc(ccc1C)Cl
• Canonical SMILES: CN1CCCC(C1)c1n[nH]c(=O)n1c1cc(Cl)ccc1C
• InChI: InChI=1S/C15H19ClN4O/c1-10-5-6-12(16)8-13(10)20-14(17-18-15(20)21)11-4-3-7-19(2)9-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,21)
• InChIKey: XTDCXUVJRUPTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methylphenyl)-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-chloro-2-methylphenyl)-5-(1-methylpiperidin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(5-chloro-2-methylphenyl)-5-(1-methylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 极化性: 31.828745 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.639716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1372832
• LogD (pH = 7.4): 2.7484074
• Log P: 3.0817754
• 摩尔折射率: 83.2582 cm^3

Provided by Chembridge

• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.26