3-(4-hydroxyphenyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 826403
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H19N3O2S/c23-14-7-5-12(6-8-14)16-9-17(22-21-16)19(24)20-10-13-11-25-18-4-2-1-3-15(13)18/h5-9,11,23H,1-4,10H2,(H,20,24)(H,21,22)
• InChIKey: GFTFPMALPHFBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.147608
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.090748
• LogD (pH = 7.4): 4.0832596
• Log P: 4.0908666
• 摩尔折射率: 99.4818 cm^3
• 极化性: 38.07919 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 3.01
• LOG S: -3.77
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4