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

• ChemBase编号: 315444
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(ncc(c1)C(=O)NCc1n(cnc1)CC(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H23N5O2/c1-14(2)11-23-13-20-9-16(23)10-21-19(25)15-8-22-24(12-15)17-6-4-5-7-18(17)26-3/h4-9,12-14H,10-11H2,1-3H3,(H,21,25)
• InChIKey: NSAPXKHVQDVARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrazole-4-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.279633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4944239
• LogD (pH = 7.4): 1.9371685
• Log P: 1.9696928
• 摩尔折射率: 100.9438 cm^3
• 极化性: 38.29763 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7