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

• ChemBase编号: 669406
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2NCC=C2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C)C1C=CCN1
• InChI: InChI=1S/C20H25N5O2/c1-23-20(27)25(16-6-3-2-4-7-16)18(22-23)14-15-9-12-24(13-10-15)19(26)17-8-5-11-21-17/h2-8,15,17,21H,9-14H2,1H3
• InChIKey: JZZMAQFZTZXGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)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: 1
• LogD (pH = 5.5): -1.5689256
• LogD (pH = 7.4): -0.19945209
• Log P: 1.5236714
• 摩尔折射率: 103.5384 cm^3
• 极化性: 39.478355 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.21
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4