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

• ChemBase编号: 561434
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)Cn2cncc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C)Cn1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-23-20(28)26(17-5-3-2-4-6-17)18(22-23)13-16-7-10-25(11-8-16)19(27)14-24-12-9-21-15-24/h2-6,9,12,15-16H,7-8,10-11,13-14H2,1H3
• InChIKey: ANIJBQSLUZBPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(1H-imidazol-1-yl)acetyl]piperidin-4-yl}methyl)-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({1-[2-(imidazol-1-yl)acetyl]piperidin-4-yl}methyl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(1H-imidazol-1-ylacetyl)piperidin-4-yl]methyl}-2-methyl-4-phenyl-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: 0
• LogD (pH = 5.5): 0.7035444
• LogD (pH = 7.4): 1.1679779
• Log P: 1.2273546
• 摩尔折射率: 104.6596 cm^3
• 极化性: 39.820824 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -3.04
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5