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

• ChemBase编号: 762111
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)C2CN(C(=O)C2)CC(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C19H31N5O3/c1-5-24-17(20-21(4)19(24)27)14-6-8-22(9-7-14)18(26)15-10-16(25)23(12-15)11-13(2)3/h13-15H,5-12H2,1-4H3
• InChIKey: LDPOWACKJVRKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(1-isobutyl-5-oxopyrrolidin-3-yl)carbonyl]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: 0
• LogD (pH = 5.5): 0.44818914
• LogD (pH = 7.4): 0.44818947
• Log P: 0.44818947
• 摩尔折射率: 102.0461 cm^3
• 极化性: 39.083633 Å^3
• 极化表面积: 76.53 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: -0.85
• LOG S: -2.54
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 5