N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]furan-2-carboxamide

• ChemBase编号: 743035
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1c([nH]nc1C1CC1)c1c(c(NC(=O)c2occc2)ccc1)C
• Canonical SMILES: O=C(c1ccco1)Nc1cccc(c1C)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C17H16N4O2/c1-10-12(16-19-15(20-21-16)11-7-8-11)4-2-5-13(10)18-17(22)14-6-3-9-23-14/h2-6,9,11H,7-8H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: XSAZGSVDSYKVSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.281029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5304828
• LogD (pH = 7.4): 3.4791918
• Log P: 3.5312543
• 摩尔折射率: 99.0103 cm^3
• 极化性: 32.486366 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.66
• LOG S: -3.72
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4