5-(2-chlorophenyl)-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide

• ChemBase编号: 859419
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(ncnn1C)C(NC(=O)c1oc(c2c(Cl)cccc2)cc1)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)NC(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C18H19ClN4O2/c1-11(2)16(17-20-10-21-23(17)3)22-18(24)15-9-8-14(25-15)12-6-4-5-7-13(12)19/h4-11,16H,1-3H3,(H,22,24)
• InChIKey: XLYCFXIGAATSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.392412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2742784
• LogD (pH = 7.4): 3.2742798
• Log P: 3.2743194
• 摩尔折射率: 107.7491 cm^3
• 极化性: 37.517258 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 3.04
• LOG S: -4.41
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5