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

• ChemBase编号: 697969
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1sccc1C
• InChI: InChI=1S/C18H19N3O2S/c1-12-7-9-24-16(12)6-8-19-18(22)15-11-20-21-17(15)13-4-3-5-14(10-13)23-2/h3-5,7,9-11H,6,8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: LMKQGBTVDKFFRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.760096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6665401
• LogD (pH = 7.4): 3.6647103
• Log P: 3.6665876
• 摩尔折射率: 96.357 cm^3
• 极化性: 37.1242 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6