N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 747461
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-10-11(2)24-16(19-10)7-8-18-17(23)14-9-13(20-21-14)12-5-3-4-6-15(12)22/h3-6,9,22H,7-8H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: PHAPZZPKEWKPSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8165
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.470548
• LogD (pH = 7.4): 2.4557445
• Log P: 2.4719336
• 摩尔折射率: 93.8383 cm^3
• 极化性: 36.108047 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.32
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5