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

• ChemBase编号: 559819
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nc2c(s1)cccc2)C1CN(Cc2nn3c(c2)CNCC3)CCC1
• Canonical SMILES: C1CN(Cc2nn3c(c2)CNCC3)CC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5S/c1-2-6-18-17(5-1)21-19(25-18)14-4-3-8-23(12-14)13-15-10-16-11-20-7-9-24(16)22-15/h1-2,5-6,10,14,20H,3-4,7-9,11-13H2
• InChIKey: JCILESXWFOFKSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7594515
• LogD (pH = 7.4): 1.5672394
• Log P: 2.4197
• 摩尔折射率: 111.292 cm^3
• 极化性: 40.03102 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.15
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 3