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

• ChemBase编号: 671723
• 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)c1ccc(cc1)O)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H20N4O2S/c1-11(19-21-14-4-2-3-5-17(14)26-19)20-18(25)16-10-15(22-23-16)12-6-8-13(24)9-7-12/h6-11,24H,2-5H2,1H3,(H,20,25)(H,22,23)
• InChIKey: SKGMRQAVCQJAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.144956
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.48459
• LogD (pH = 7.4): 3.4774065
• Log P: 3.4850638
• 摩尔折射率: 100.9815 cm^3
• 极化性: 39.054176 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.62
• LOG S: -3.54
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4