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

• ChemBase编号: 392470
• 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)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C18H20N4O2S/c1-13-17(25-12-19-13)8-9-22(2)18(23)16-10-14(20-21-16)11-24-15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,21)
• InChIKey: XFMZFXDVMYKSDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.78
• LOG S: -2.46
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 98.2605 cm^3
• 极化性: 36.764057 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.088097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3834722
• LogD (pH = 7.4): 2.38294
• Log P: 2.3838122