4-ethyl-3-(piperidin-4-yl)-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 398193
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1c(n2nccc2)cccc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1ccccc1n1cccn1)C1CCNCC1
• InChI: InChI=1S/C19H24N6O/c1-2-23-18(15-8-11-20-12-9-15)22-25(19(23)26)14-16-6-3-4-7-17(16)24-13-5-10-21-24/h3-7,10,13,15,20H,2,8-9,11-12,14H2,1H3
• InChIKey: FXGMJJCRCOQIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-4-yl)-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-4-yl)-2-{[2-(pyrazol-1-yl)phenyl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-4-yl-2-[2-(1H-pyrazol-1-yl)benzyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0640267
• LogD (pH = 7.4): -0.41057238
• Log P: 2.1581712
• 摩尔折射率: 101.1135 cm^3
• 极化性: 38.95737 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5