1-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 388157
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H23N5O/c1-13(2)16-11-18(23(4)22-16)19(25)21-12-15-7-5-6-8-17(15)24-10-9-20-14(24)3/h5-11,13H,12H2,1-4H3,(H,21,25)
• InChIKey: LTWOVTWPQKNAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.394925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4293306
• LogD (pH = 7.4): 2.24742
• Log P: 2.381018
• 摩尔折射率: 119.6086 cm^3
• 极化性: 37.46258 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.98
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5