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

• ChemBase编号: 609352
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H20N6O/c1-14-21-9-11-26(14)18-7-4-3-6-15(18)13-22-20(27)17-12-16(23-24-17)19-8-5-10-25(19)2/h3-12H,13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: YGZCEQGIYADLND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.374372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1874077
• LogD (pH = 7.4): 2.0010002
• Log P: 2.1390867
• 摩尔折射率: 114.8969 cm^3
• 极化性: 40.681293 Å^3
• 极化表面积: 80.53 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: 2
• Log P: 1.58
• LOG S: -3.18
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 5