5-(2-chlorophenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 718161
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: c1(n(ncc1)C)C(NC(=O)c1oc(c2c(Cl)cccc2)cc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3O3/c1-22-15(9-10-20-22)14(11-24-2)21-18(23)17-8-7-16(25-17)12-5-3-4-6-13(12)19/h3-10,14H,11H2,1-2H3,(H,21,23)
• InChIKey: SHFQHXXXXUIJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.523111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3641052
• LogD (pH = 7.4): 2.3642046
• Log P: 2.3642058
• 摩尔折射率: 106.3497 cm^3
• 极化性: 37.253773 Å^3
• 极化表面积: 69.29 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: 2.67
• LOG S: -4.1
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6