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

• ChemBase编号: 836500
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)N2CCCC2)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-22-19(26)25(15-16-7-3-2-4-8-16)18(21-22)17-9-13-24(14-10-17)20(27)23-11-5-6-12-23/h2-4,7-8,17H,5-6,9-15H2,1H3
• InChIKey: MBWYDUPBAOSPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-methyl-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-methyl-5-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]-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): 1.8450907
• LogD (pH = 7.4): 1.8450911
• Log P: 1.8450911
• 摩尔折射率: 103.5802 cm^3
• 极化性: 39.35186 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: 0.66
• LOG S: -2.46
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 3