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

• ChemBase编号: 377784
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2(OCCC2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C2(C)CCCO2)nn(c1=O)C
• InChI: InChI=1S/C17H28N4O3/c1-4-21-14(18-19(3)16(21)23)12-13-6-9-20(10-7-13)15(22)17(2)8-5-11-24-17/h13H,4-12H2,1-3H3
• InChIKey: MAILCMCQOCZYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(2-methyloxolane-2-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(2-methyloxolane-2-carbonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[(2-methyltetrahydrofuran-2-yl)carbonyl]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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0228214
• LogD (pH = 7.4): 1.0228214
• Log P: 1.0228214
• 摩尔折射率: 90.7332 cm^3
• 极化性: 34.877075 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 0.95
• LOG S: -2.46
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4