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

• ChemBase编号: 427087
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)N2CCCC2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-22-19(26)25(17-7-3-2-4-8-17)18(21-22)15-16-9-13-24(14-10-16)20(27)23-11-5-6-12-23/h2-4,7-8,16H,5-6,9-15H2,1H3
• InChIKey: OKFOFGPFBPIGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-{[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-{[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-{[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9671776
• LogD (pH = 7.4): 1.9671779
• Log P: 1.9671779
• 摩尔折射率: 103.3203 cm^3
• 极化性: 39.337685 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.67
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 3