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

• ChemBase编号: 667002
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)C2NCC=C2)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(C1NCC=C1)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-23-20(27)25(14-15-6-3-2-4-7-15)18(22-23)16-9-12-24(13-10-16)19(26)17-8-5-11-21-17/h2-8,16-17,21H,9-14H2,1H3
• InChIKey: AMWMNCBAOAPLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]-2-methyl-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): -1.6910124
• LogD (pH = 7.4): -0.32153878
• Log P: 1.4015845
• 摩尔折射率: 103.7983 cm^3
• 极化性: 39.49263 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: 0.14
• LOG S: -3.31
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4