methyl 1-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

• ChemBase编号: 583196
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: C1(C(=O)N2CCC(c3n(c(=O)n(n3)C)CC)CC2)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C16H24N4O4/c1-4-20-12(17-18(2)15(20)23)11-5-9-19(10-6-11)13(21)16(7-8-16)14(22)24-3/h11H,4-10H2,1-3H3
• InChIKey: NNLKGABUDYGWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• 别名: methyl 1-{[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.631219
• LogD (pH = 7.4): 0.631219
• Log P: 0.631219
• 摩尔折射率: 86.0916 cm^3
• 极化性: 33.172012 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: -1.54
• LOG S: -1.65
• 极化表面积: 86.43 Å^2
• 可自由旋转的化学键: 5