2-[1-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[2-(5-methylfuran-2-yl)ethyl]acetamide

• ChemBase编号: 414076
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: n1(c(=O)n(nc1C)c1ccc(cc1)Cl)CC(=O)NCCc1oc(cc1)C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccc(cc1)Cl)NCCc1ccc(o1)C
• InChI: InChI=1S/C18H19ClN4O3/c1-12-3-8-16(26-12)9-10-20-17(24)11-22-13(2)21-23(18(22)25)15-6-4-14(19)5-7-15/h3-8H,9-11H2,1-2H3,(H,20,24)
• InChIKey: VXAWBCVRVHZWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• 别名: 2-[1-(4-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[2-(5-methyl-2-furyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.215304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0884545
• LogD (pH = 7.4): 2.0884542
• Log P: 2.0884545
• 摩尔折射率: 97.3635 cm^3
• 极化性: 36.915928 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.57
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 6