4-benzyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 677592
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCn1c(ncc1)C)Cc1ccccc1
• Canonical SMILES: O=c1n(CCn2ccnc2C)nc(n1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H26N6O/c1-16-22-11-12-24(16)13-14-26-20(27)25(15-17-5-3-2-4-6-17)19(23-26)18-7-9-21-10-8-18/h2-6,11-12,18,21H,7-10,13-15H2,1H3
• InChIKey: NASUHSQTPRRDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[2-(2-methylimidazol-1-yl)ethyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): -2.488227
• LogD (pH = 7.4): -1.0643497
• Log P: 1.7455363
• 摩尔折射率: 104.3844 cm^3
• 极化性: 40.05483 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: -0.08
• LOG S: -3.11
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6