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

• ChemBase编号: 606129
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: n1(c(n[nH]c1=O)C1CN(CCC1)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1c(=O)[nH]nc1C1CCCN(C1)C)Cl
• InChI: InChI=1S/C15H19ClN4O2/c1-19-7-3-4-10(9-19)14-17-18-15(21)20(14)12-8-11(16)5-6-13(12)22-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,18,21)
• InChIKey: ABELJXNQFWWLLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6310625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56719095
• LogD (pH = 7.4): 2.1299899
• Log P: 2.4106827
• 摩尔折射率: 84.6802 cm^3
• 极化性: 32.607285 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.86
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3