5-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 630115
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H23N5O/c1-4-10-24-14(2)17(13-22-24)19(25)21-12-16-7-5-6-8-18(16)23-11-9-20-15(23)3/h5-9,11,13H,4,10,12H2,1-3H3,(H,21,25)
• InChIKey: REFCCNJGVOQNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.731974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2133608
• LogD (pH = 7.4): 2.0314186
• Log P: 2.1650162
• 摩尔折射率: 120.3605 cm^3
• 极化性: 37.46329 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6