1-ethyl-N-(2-methoxyethyl)-3-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 651856
• 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(C)C)CC)C(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1CC)C(C)C)Cc1nccs1
• InChI: InChI=1S/C16H24N4O2S/c1-5-20-14(10-13(18-20)12(2)3)16(21)19(7-8-22-4)11-15-17-6-9-23-15/h6,9-10,12H,5,7-8,11H2,1-4H3
• InChIKey: FIMDPBYUZSSMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-methoxyethyl)-3-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-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): 1.7599949
• LogD (pH = 7.4): 1.7602532
• Log P: 1.7602565
• 摩尔折射率: 102.4437 cm^3
• 极化性: 34.498005 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: 1.39
• LOG S: -2.84
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8