N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase编号: 534376
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(cn(nc1)CC)CN(C(=O)CCC(=O)Nc1c(C(C)C)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCC(=O)Nc1ccccc1C(C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H32N4O3/c1-5-26-16-18(14-23-26)15-25(12-13-29-4)22(28)11-10-21(27)24-20-9-7-6-8-19(20)17(2)3/h6-9,14,16-17H,5,10-13,15H2,1-4H3,(H,24,27)
• InChIKey: HMKOGCYGKCQXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N'-(2-isopropylphenyl)-N-(2-methoxyethyl)succinamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-(2-isopropylphenyl)-N-(2-methoxyethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.196983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.383328
• LogD (pH = 7.4): 2.383402
• Log P: 2.3834033
• 摩尔折射率: 126.9288 cm^3
• 极化性: 43.61143 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.95
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 11