1-{[5-(1,3-benzothiazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 578330
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c12n(nc(c1)CN1CC(O)CCC1)CCN(C(=O)c1cc3ncsc3cc1)C2
• Canonical SMILES: OC1CCCN(C1)Cc1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C20H23N5O2S/c26-17-2-1-5-23(12-17)10-15-9-16-11-24(6-7-25(16)22-15)20(27)14-3-4-19-18(8-14)21-13-28-19/h3-4,8-9,13,17,26H,1-2,5-7,10-12H2
• InChIKey: QQWOCDBJEHGKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1,3-benzothiazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[5-(1,3-benzothiazole-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol
• 别名: 1-{[5-(1,3-benzothiazol-5-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.88576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41013253
• LogD (pH = 7.4): 0.9616738
• Log P: 1.1106048
• 摩尔折射率: 118.949 cm^3
• 极化性: 42.123444 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.48
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3