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

• ChemBase编号: 540353
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C18H20N4O2S/c1-3-15-17(25-12(2)20-15)10-19-18(23)16-9-13(21-22-16)11-24-14-7-5-4-6-8-14/h4-9H,3,10-11H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: ISALXGMLEIIBQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.10775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6936038
• LogD (pH = 7.4): 2.686837
• Log P: 2.6950755
• 摩尔折射率: 97.566 cm^3
• 极化性: 36.684277 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.47
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7