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

• ChemBase编号: 625331
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(ncc(c1)C(=O)NCCc1nc(sc1)CC)c1c(OC)cccc1
• Canonical SMILES: CCc1scc(n1)CCNC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C18H20N4O2S/c1-3-17-21-14(12-25-17)8-9-19-18(23)13-10-20-22(11-13)15-6-4-5-7-16(15)24-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,19,23)
• InChIKey: YCALDFZXFBRPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 69.04 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.306299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4995334
• LogD (pH = 7.4): 2.5010407
• Log P: 2.5010605
• 摩尔折射率: 97.9238 cm^3
• 极化性: 37.426834 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7