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

• ChemBase编号: 827519
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(C(NC(=O)c2oc(c3c(Cl)cccc3)cc2)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-2-24-18(21-11-22-24)17(12-7-8-12)23-19(25)16-10-9-15(26-16)13-5-3-4-6-14(13)20/h3-6,9-12,17H,2,7-8H2,1H3,(H,23,25)
• InChIKey: ZMSPICKXCILDSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.373483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.167363
• LogD (pH = 7.4): 3.16736
• Log P: 3.1674016
• 摩尔折射率: 110.6955 cm^3
• 极化性: 38.632046 Å^3
• 极化表面积: 72.95 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: 3.06
• LOG S: -4.52
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6