N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 327251
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(nccc1)c1cc(C(=O)NCCSCc2c(nc[nH]2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H19N5OS/c1-13-16(20-12-19-13)11-24-9-7-18-17(23)14-4-2-5-15(10-14)22-8-3-6-21-22/h2-6,8,10,12H,7,9,11H2,1H3,(H,18,23)(H,19,20)
• InChIKey: VQZAFNAPKRSJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-3-(pyrazol-1-yl)benzamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.114737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5446061
• LogD (pH = 7.4): 1.2740471
• Log P: 1.3234388
• 摩尔折射率: 97.7603 cm^3
• 极化性: 36.996826 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.94
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7