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

• ChemBase编号: 741251
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(C(NC(=O)c2oc(c3c(Cl)cccc3)cc2)C2CC2)ncnn1C
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C18H17ClN4O2/c1-23-17(20-10-21-23)16(11-6-7-11)22-18(24)15-9-8-14(25-15)12-4-2-3-5-13(12)19/h2-5,8-11,16H,6-7H2,1H3,(H,22,24)
• InChIKey: GGKKITNDQFHQSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.8105936
• 摩尔折射率: 105.9469 cm^3
• 极化性: 36.79492 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
• Acid pKa: 11.297147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8105524
• LogD (pH = 7.4): 2.8105443

Provided by Chembridge

• Log P: 2.53
• LOG S: -3.96
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1