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

• ChemBase编号: 516908
• 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)NCCc1nc(c(s1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-11-12(2)25-16(21-11)7-8-19-18(23)15-10-20-22-17(15)13-5-4-6-14(9-13)24-3/h4-6,9-10H,7-8H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: JJUMTXBDOGFRKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7598295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6966097
• LogD (pH = 7.4): 2.6959333
• Log P: 2.6978266
• 摩尔折射率: 98.4431 cm^3
• 极化性: 38.013977 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6