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

• ChemBase编号: 462267
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nn(c1=O)CCCn1ncc(c1)C)C1CCNCC1)c1ccccc1
• Canonical SMILES: Cc1cnn(c1)CCCn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H26N6O/c1-16-14-22-24(15-16)12-5-13-25-20(27)26(18-6-3-2-4-7-18)19(23-25)17-8-10-21-11-9-17/h2-4,6-7,14-15,17,21H,5,8-13H2,1H3
• InChIKey: HXEBVUJQQRPPAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[3-(4-methylpyrazol-1-yl)propyl]-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-phenyl-5-piperidin-4-yl-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): -0.7702722
• LogD (pH = 7.4): -0.11673914
• Log P: 2.451992
• 摩尔折射率: 116.0672 cm^3
• 极化性: 40.034534 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6