N-(4-{[1-(butan-2-yl)-1H-pyrazol-5-yl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 389725
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1cc(c(NC(=O)c2occc2)cc1)C
• Canonical SMILES: CCC(n1nccc1NC(=O)c1ccc(c(c1)C)NC(=O)c1ccco1)C
• InChI: InChI=1S/C20H22N4O3/c1-4-14(3)24-18(9-10-21-24)23-19(25)15-7-8-16(13(2)12-15)22-20(26)17-6-5-11-27-17/h5-12,14H,4H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: ZCFQERSXCRLCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[1-(butan-2-yl)-1H-pyrazol-5-yl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-(2-methyl-4-{[2-(sec-butyl)pyrazol-3-yl]carbamoyl}phenyl)furan-2-carboxamide
• 别名: N-(4-{[(1-sec-butyl-1H-pyrazol-5-yl)amino]carbonyl}-2-methylphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.243025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5436683
• LogD (pH = 7.4): 3.5436797
• Log P: 3.5437398
• 摩尔折射率: 116.4052 cm^3
• 极化性: 38.295036 Å^3
• 极化表面积: 89.16 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: 2
• Log P: 2.37
• LOG S: -3.89
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 6