4-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]formamido}-N,4-dimethylpentanamide

• ChemBase编号: 539177
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1[nH]nc(c1)c1cccc(c1)OC)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-18(2,9-8-16(23)19-3)20-17(24)15-11-14(21-22-15)12-6-5-7-13(10-12)25-4/h5-7,10-11H,8-9H2,1-4H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: HBYQZGOFWGGKJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.354596
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2646176
• LogD (pH = 7.4): 1.2600168
• Log P: 1.2646941
• 摩尔折射率: 96.1403 cm^3
• 极化性: 37.541565 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.07
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7