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

• ChemBase编号: 523585
• 分子式: C17H18N4S
• 平均质量: 310.41662
• 单一同位素质量: 310.1252176
• SMILES: c1(ncc(s1)CN1Cc2c([nH]nc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H18N4S/c1-12-4-2-3-5-15(12)17-18-9-14(22-17)11-21-7-6-16-13(10-21)8-19-20-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: FNJJNHADGNUZJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.031649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3669217
• LogD (pH = 7.4): 2.816326
• Log P: 3.0039117
• 摩尔折射率: 101.3335 cm^3
• 极化性: 34.62647 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3