4-(3-chloro-4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 740044
• 分子式: C15H13ClN4O2
• 平均质量: 316.74232
• 单一同位素质量: 316.07270336
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1c(n[nH]c1=O)Cc1cccnc1
• InChI: InChI=1S/C15H13ClN4O2/c1-22-13-5-4-11(8-12(13)16)20-14(18-19-15(20)21)7-10-3-2-6-17-9-10/h2-6,8-9H,7H2,1H3,(H,19,21)
• InChIKey: DOPVWJGPQKCCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-methoxyphenyl)-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3-chloro-4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3-chloro-4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• LogD (pH = 5.5): 2.3684618
• LogD (pH = 7.4): 2.378893
• Log P: 2.384817
• 摩尔折射率: 81.6729 cm^3
• 极化性: 31.322859 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.243566
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.41
• LOG S: -2.27
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1