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

• ChemBase编号: 348203
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C15H23N5OS/c1-6-20-13(7-12(18-20)10(2)3)14(21)16-8-11-9-17-15(22-5)19(11)4/h7,9-10H,6,8H2,1-5H3,(H,16,21)
• InChIKey: ZQNFAZKRRQKIHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0944557
• LogD (pH = 7.4): 2.1879091
• Log P: 2.189271
• 摩尔折射率: 101.9293 cm^3
• 极化性: 33.954178 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.44
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6