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

• ChemBase编号: 629996
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCSCc1[nH]cnc1C)C(C)C
• InChI: InChI=1S/C16H25N5OS/c1-5-21-15(8-13(20-21)11(2)3)16(22)17-6-7-23-9-14-12(4)18-10-19-14/h8,10-11H,5-7,9H2,1-4H3,(H,17,22)(H,18,19)
• InChIKey: CJZWGMSRZXFRPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9615135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.53833455
• LogD (pH = 7.4): 1.2677898
• Log P: 1.3171817
• 摩尔折射率: 106.721 cm^3
• 极化性: 35.79528 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.66
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 8