4-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)formamido]-N,4-dimethylpentanamide

• ChemBase编号: 488315
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1c(C)n[nH]c1C1CC1)(C)C
• InChI: InChI=1S/C15H24N4O2/c1-9-12(13(19-18-9)10-5-6-10)14(21)17-15(2,3)8-7-11(20)16-4/h10H,5-8H2,1-4H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: IBPOXFLCRGXWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)formamido]-N,4-dimethylpentanamide
• IUPAC传统名: 4-[(3-cyclopropyl-5-methyl-2H-pyrazol-4-yl)formamido]-N,4-dimethylpentanamide
• 别名: 5-cyclopropyl-N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966635
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.22348452
• LogD (pH = 7.4): 0.22386813
• Log P: 0.22398937
• 摩尔折射率: 81.97 cm^3
• 极化性: 30.584364 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.06
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6