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

• ChemBase编号: 604897
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(nn2c(c1)CN(Cc1nc3c(s1)CCCC3)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1nc2c(s1)CCCC2)N1CCCC1
• InChI: InChI=1S/C19H25N5OS/c25-19(23-7-3-4-8-23)16-11-14-12-22(9-10-24(14)21-16)13-18-20-15-5-1-2-6-17(15)26-18/h11H,1-10,12-13H2
• InChIKey: OEMHNNWUWONRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-(pyrrolidin-1-ylcarbonyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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: 0
• LogD (pH = 5.5): 2.0389593
• LogD (pH = 7.4): 2.0948992
• Log P: 2.095661
• 摩尔折射率: 113.5979 cm^3
• 极化性: 38.57077 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.54
• LOG S: -3.23
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3