N-[2-(2-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 668293
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H19N3O2S/c1-12-7-8-17(24-12)14-11-15(21-20-14)18(22)19-10-9-13-5-3-4-6-16(13)23-2/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: BZLSHYZARWLIDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5831544
• LogD (pH = 7.4): 3.5726552
• Log P: 3.5832949
• 摩尔折射率: 96.1392 cm^3
• 极化性: 37.144497 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: 2.55
• LOG S: -3.87
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6