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

• ChemBase编号: 558187
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-16(25-11-19-12)7-8-22(2)18(23)15-10-20-21-17(15)13-5-4-6-14(9-13)24-3/h4-6,9-11H,7-8H2,1-3H3,(H,20,21)
• InChIKey: QUQFRJVWJJATIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.641761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3862088
• LogD (pH = 7.4): 2.386312
• Log P: 2.3865633
• 摩尔折射率: 98.9066 cm^3
• 极化性: 38.093067 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6