3-(4-hydroxyphenyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 475508
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H19N5O2S/c1-11-16(20-10-19-11)9-25-7-6-18-17(24)15-8-14(21-22-15)12-2-4-13(23)5-3-12/h2-5,8,10,23H,6-7,9H2,1H3,(H,18,24)(H,19,20)(H,21,22)
• InChIKey: DOVHPANKYBPGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.150533
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.4124221
• LogD (pH = 7.4): 1.1343544
• Log P: 1.1913158
• 摩尔折射率: 99.7086 cm^3
• 极化性: 38.28647 Å^3
• 极化表面积: 106.69 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: 4
• Log P: 0.27
• LOG S: -2.77
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 7