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

• ChemBase编号: 725072
• 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)Cc1n(ccn1)CC)c1ccccc1
• Canonical SMILES: CCn1ccnc1Cn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H26N6O/c1-2-24-13-12-22-19(24)15-25-20(27)26(17-6-4-3-5-7-17)18(23-25)14-16-8-10-21-11-9-16/h3-7,12-13,16,21H,2,8-11,14-15H2,1H3
• InChIKey: BZMPYFBMCAAQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(1-ethylimidazol-2-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): -2.0801532
• LogD (pH = 7.4): -0.80495155
• Log P: 2.097285
• 摩尔折射率: 104.283 cm^3
• 极化性: 40.035378 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: 1.83
• LOG S: -3.43
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6