2-(4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase编号: 649104
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H22N6OS/c1-23-7-6-14-13(12-23)17(22-21-14)18(26)24-8-10-25(11-9-24)19-20-15-4-2-3-5-16(15)27-19/h2-5H,6-12H2,1H3,(H,21,22)
• InChIKey: DWAWDWZULMKHNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.895449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6208884
• LogD (pH = 7.4): 2.0290523
• Log P: 2.1965733
• 摩尔折射率: 107.178 cm^3
• 极化性: 40.717045 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.04
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2