4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

• ChemBase编号: 436247
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1Cc2c(scc2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H23N3O3S/c1-24-16-8-14(9-17(25-2)20(16)26-3)19-15(10-21-22-19)12-23-6-4-18-13(11-23)5-7-27-18/h5,7-10H,4,6,11-12H2,1-3H3,(H,21,22)
• InChIKey: XXXPNQLUSYOHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• 别名: 5-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.443683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1419584
• LogD (pH = 7.4): 2.8811038
• Log P: 3.4561315
• 摩尔折射率: 107.3644 cm^3
• 极化性: 41.958073 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.84
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3