N'-(3-hydroxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)butanediamide

• ChemBase编号: 744051
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cn(nc1)C)CN(C(=O)CCC(=O)Nc1cc(O)ccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCC(=O)Nc1cccc(c1)O)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(2)11-23(13-15-10-20-22(3)12-15)19(26)8-7-18(25)21-16-5-4-6-17(24)9-16/h4-6,9-10,12,14,24H,7-8,11,13H2,1-3H3,(H,21,25)
• InChIKey: KVRVJNOARPIMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-hydroxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)butanediamide
• IUPAC传统名: N'-(3-hydroxyphenyl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]succinamide
• 别名: N'-(3-hydroxyphenyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 9.23712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.76914
• LogD (pH = 7.4): 1.763063
• Log P: 1.7692995
• 摩尔折射率: 112.671 cm^3
• 极化性: 38.086704 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8