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

• ChemBase编号: 413236
• 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)CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=c1n(CCn2ccnc2C)nc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H26N6O/c1-16-22-11-12-24(16)13-14-25-20(27)26(18-5-3-2-4-6-18)19(23-25)15-17-7-9-21-10-8-17/h2-6,11-12,17,21H,7-10,13-15H2,1H3
• InChIKey: YPQPVNCHJYLLLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1H-imidazol-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-(2-methylimidazol-1-yl)ethyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[2-(2-methyl-1H-imidazol-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): -2.375562
• LogD (pH = 7.4): -1.1480908
• Log P: 1.8676232
• 摩尔折射率: 104.1245 cm^3
• 极化性: 40.04045 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: 1.9
• LOG S: -3.49
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6