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

• ChemBase编号: 639050
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCn1nc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccn(n1)CCn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H26N6O/c1-16-9-12-24(22-16)13-14-25-20(27)26(18-5-3-2-4-6-18)19(23-25)15-17-7-10-21-11-8-17/h2-6,9,12,17,21H,7-8,10-11,13-15H2,1H3
• InChIKey: BVEVWNWZFWGPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(3-methylpyrazol-1-yl)ethyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-5-(piperidin-4-ylmethyl)-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): -1.0340339
• LogD (pH = 7.4): -0.57600135
• Log P: 2.1985826
• 摩尔折射率: 115.3272 cm^3
• 极化性: 40.03185 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: 2.26
• LOG S: -3.8
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6