5-(2-chlorophenyl)-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]furan-2-carboxamide

• ChemBase编号: 610973
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: n1c(n(nc1C)CCCNC(=O)c1oc(c2c(Cl)cccc2)cc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-12-21-13(2)23(22-12)11-5-10-20-18(24)17-9-8-16(25-17)14-6-3-4-7-15(14)19/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,24)
• InChIKey: JWDXJQOIZXIPKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4256198
• LogD (pH = 7.4): 2.4265559
• Log P: 2.4265678
• 摩尔折射率: 108.3395 cm^3
• 极化性: 37.442097 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: 2.46
• LOG S: -3.92
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6