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

• ChemBase编号: 496131
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(ncc(c1)C(=O)NCCSCc1c(nc[nH]1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H21N5O2S/c1-13-15(21-12-20-13)11-26-8-7-19-18(24)14-9-22-23(10-14)16-5-3-4-6-17(16)25-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: MYESYVVFRAVZKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.243547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.386987
• LogD (pH = 7.4): 1.116376
• Log P: 1.1657676
• 摩尔折射率: 104.2235 cm^3
• 极化性: 39.529797 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 8