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

• ChemBase编号: 533174
• 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)Cc1ccncc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1c(n[nH]c1=O)Cc1ccncc1)Cl
• InChI: InChI=1S/C15H13ClN4O2/c1-22-13-3-2-11(16)9-12(13)20-14(18-19-15(20)21)8-10-4-6-17-7-5-10/h2-7,9H,8H2,1H3,(H,19,21)
• InChIKey: DICCIUDLPQVFAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.622435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2709017
• LogD (pH = 7.4): 2.3807085
• Log P: 2.384817
• 摩尔折射率: 81.6729 cm^3
• 极化性: 31.298962 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.46
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4