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

• ChemBase编号: 503951
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H19N5O2/c1-13-7-8-19(27-13)16-11-17(24-23-16)20(26)22-12-15-5-3-4-6-18(15)25-10-9-21-14(25)2/h3-11H,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: SUMGNXBAHOKPMJ-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-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.700296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2234482
• LogD (pH = 7.4): 2.020624
• Log P: 2.0584977
• 摩尔折射率: 112.9045 cm^3
• 极化性: 39.851124 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.72
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5