N'-(3-ethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanediamide

• ChemBase编号: 419871
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1[nH]c(cc1CNC(=O)CCC(=O)Nc1cc(ccc1)CC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C18H24N4O3/c1-3-13-5-4-6-14(9-13)20-18(24)8-7-17(23)19-11-15-10-16(12-25-2)22-21-15/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: FGOVPIOWYGYIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}succinamide
• 别名: N-(3-ethylphenyl)-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}succinamide

理论计算性质

JChem

• Acid pKa: 11.777149
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3164108
• LogD (pH = 7.4): 1.316431
• Log P: 1.3164493
• 摩尔折射率: 97.3978 cm^3
• 极化性: 36.33533 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.82
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 9