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

• ChemBase编号: 578478
• 分子式: C14H17ClN4O
• 平均质量: 292.76398
• 单一同位素质量: 292.10908886
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)c1n[nH]c(=O)n1c1cccc(c1)Cl
• InChI: InChI=1S/C14H17ClN4O/c1-18-7-5-10(6-8-18)13-16-17-14(20)19(13)12-4-2-3-11(15)9-12/h2-4,9-10H,5-8H2,1H3,(H,17,20)
• InChIKey: LOFNVFHOPDZRRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.749027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6431228
• LogD (pH = 7.4): 1.0432731
• Log P: 2.100326
• 摩尔折射率: 78.371 cm^3
• 极化性: 30.071125 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.6
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2