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

• ChemBase编号: 859410
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H27N5O4/c1-5-24-16(21-22-19(24)27)13-7-9-23(10-8-13)17(25)15-11(3)14(12(4)20-15)18(26)28-6-2/h13,20H,5-10H2,1-4H3,(H,22,27)
• InChIKey: LVVKSVFRJBWVAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.409288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.661468
• LogD (pH = 7.4): 1.6610842
• Log P: 1.661473
• 摩尔折射率: 105.08 cm^3
• 极化性: 38.956074 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.61
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6