2-({3-[(3,4-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazole

• ChemBase编号: 528045
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nccs1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1n[nH]c2c1CN(CC2)Cc1nccs1
• InChI: InChI=1S/C19H22N4O2S/c1-24-17-4-3-13(10-18(17)25-2)9-16-14-11-23(7-5-15(14)21-22-16)12-19-20-6-8-26-19/h3-4,6,8,10H,5,7,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: YTDIJPHMQAJYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3,4-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazole
• IUPAC传统名: 2-({3-[(3,4-dimethoxyphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazole
• 别名: 3-(3,4-dimethoxybenzyl)-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.577906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3757638
• LogD (pH = 7.4): 2.0365129
• Log P: 2.0568144
• 摩尔折射率: 102.9734 cm^3
• 极化性: 38.987896 Å^3
• 极化表面积: 63.27 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: 2.2
• LOG S: -2.76
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6