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

• ChemBase编号: 567221
• 分子式: C21H24N4S
• 平均质量: 364.50706
• 单一同位素质量: 364.17216779
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc2c(s1)CCCC2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1n[nH]c2c1CN(CC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C21H24N4S/c1-14-6-2-3-7-15(14)21-16-12-25(11-10-17(16)23-24-21)13-20-22-18-8-4-5-9-19(18)26-20/h2-3,6-7H,4-5,8-13H2,1H3,(H,23,24)
• InChIKey: ZCISZIYGBFWJRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9370914
• LogD (pH = 7.4): 4.276102
• Log P: 4.411554
• 摩尔折射率: 107.5355 cm^3
• 极化性: 41.783485 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: 4.34
• LOG S: -4.55
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3