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

• ChemBase编号: 645405
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)11-24-12-20-9-15(24)10-21-19(25)18-8-17(22-23-18)14-5-4-6-16(7-14)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: ANMHUNAMOBLXJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3555975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6657963
• LogD (pH = 7.4): 2.1039395
• Log P: 2.1411352
• 摩尔折射率: 100.9112 cm^3
• 极化性: 38.973392 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.17
• LOG S: -2.78
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7