N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-methylbutanediamide

• ChemBase编号: 625288
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1([nH]nc(c1)CN(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)C)C1CC1
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H23FN4O2/c1-12-3-6-15(20)17(9-12)21-18(25)7-8-19(26)24(2)11-14-10-16(23-22-14)13-4-5-13/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: ZIYZSFSJXFLQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-methylbutanediamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-methylsuccinamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 11.955326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.06569
• LogD (pH = 7.4): 2.0657983
• Log P: 2.0658114
• 摩尔折射率: 98.8084 cm^3
• 极化性: 36.36746 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.28
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7