3-(2-hydroxyphenyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 731796
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H20N4O2S/c24-16-7-3-1-5-12(16)14-11-15(23-22-14)19(25)20-10-9-18-21-13-6-2-4-8-17(13)26-18/h1,3,5,7,11,24H,2,4,6,8-10H2,(H,20,25)(H,22,23)
• InChIKey: JWEXDWIQYSKTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-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): 3.1522954
• LogD (pH = 7.4): 3.1371276
• Log P: 3.1533124
• 摩尔折射率: 101.187 cm^3
• 极化性: 39.06133 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: 2.18
• LOG S: -3.17
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5