3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 792408
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21N3O3S/c1-13-3-8-16(26-13)12-22(9-10-25-2)19(24)18-11-17(20-21-18)14-4-6-15(23)7-5-14/h3-8,11,23H,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: CGDKLOOWJOWBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.131395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4610522
• LogD (pH = 7.4): 3.4532816
• Log P: 3.4611735
• 摩尔折射率: 102.8421 cm^3
• 极化性: 39.591324 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.52
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7