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

• ChemBase编号: 654793
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc2c(s1)CCCC2)COc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCc1n[nH]c2c1CN(CC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C21H24N4OS/c1-2-6-15(7-3-1)26-14-19-16-12-25(11-10-17(16)23-24-19)13-21-22-18-8-4-5-9-20(18)27-21/h1-3,6-7H,4-5,8-14H2,(H,23,24)
• InChIKey: YLFCQJNXNFJMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(phenoxymethyl)-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-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 3-(phenoxymethyl)-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: 13.306769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6700819
• LogD (pH = 7.4): 3.4817996
• Log P: 3.5133305
• 摩尔折射率: 108.2837 cm^3
• 极化性: 41.16735 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.14
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5