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

• ChemBase编号: 385492
• 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)CCCn1c(ncc1)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCCn2ccnc2C)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C20H26N6O/c1-16-22-11-14-24(16)12-6-13-25-20(27)26(18-8-3-2-4-9-18)19(23-25)17-7-5-10-21-15-17/h2-4,8-9,11,14,17,21H,5-7,10,12-13,15H2,1H3
• InChIKey: VSCRJJMQNGGGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[3-(2-methylimidazol-1-yl)propyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-phenyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.32
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.2534924
• LogD (pH = 7.4): -0.2340347
• Log P: 1.8948889
• 摩尔折射率: 104.2608 cm^3
• 极化性: 40.0405 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
• 质子受体: 4