N'-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-N-(2-methylpropyl)ethanediamide

• ChemBase编号: 764818
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)C(=O)Nc1c(C)cnn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)9-19-17(23)18(24)21-16-14(4)10-20-22(16)11-15-7-5-6-13(3)8-15/h5-8,10,12H,9,11H2,1-4H3,(H,19,23)(H,21,24)
• InChIKey: BWMIITDIEGCOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-N-(2-methylpropyl)ethanediamide
• IUPAC传统名: N'-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-N-(2-methylpropyl)ethanediamide
• 别名: N-isobutyl-N'-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]ethanediamide

理论计算性质

JChem

• Acid pKa: 12.015268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1000032
• LogD (pH = 7.4): 3.1000435
• Log P: 3.100054
• 摩尔折射率: 106.0307 cm^3
• 极化性: 35.47897 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.27
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6