1-(2-ethoxyethyl)-N,3-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 604767
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N(CCc1scnc1C)C)C
• InChI: InChI=1S/C16H24N4O2S/c1-5-22-9-8-20-14(10-12(2)18-20)16(21)19(4)7-6-15-13(3)17-11-23-15/h10-11H,5-9H2,1-4H3
• InChIKey: USGYVRBLVPWBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(2-ethoxyethyl)-N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9956039
• LogD (pH = 7.4): 0.99603325
• Log P: 0.99603873
• 摩尔折射率: 103.1563 cm^3
• 极化性: 34.416924 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.06
• LOG S: -3.02
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8