N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase编号: 695905
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1c(cc([nH]1)CN(C(=O)CCC(=O)Nc1c(C(C)C)cccc1)C)C(C)(C)C
• Canonical SMILES: O=C(Nc1ccccc1C(C)C)CCC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)17-9-7-8-10-18(17)23-20(27)11-12-21(28)26(6)14-16-13-19(25-24-16)22(3,4)5/h7-10,13,15H,11-12,14H2,1-6H3,(H,23,27)(H,24,25)
• InChIKey: FFKVHKAVOZCGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N'-(2-isopropylphenyl)-N-methylsuccinamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-(2-isopropylphenyl)-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 13.990867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.80024
• LogD (pH = 7.4): 3.8007953
• Log P: 3.8008025
• 摩尔折射率: 114.0921 cm^3
• 极化性: 42.913345 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.42
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8