N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 316001
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n12c(cc(n1)CNC(=O)c1cc3scnc3cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C19H23N5OS/c1-13(2)10-23-5-6-24-16(11-23)8-15(22-24)9-20-19(25)14-3-4-17-18(7-14)26-12-21-17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,20,25)
• InChIKey: NBEWRQZSIQHDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,3-benzothiazole-6-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15202716
• LogD (pH = 7.4): 1.616341
• Log P: 2.3557694
• 摩尔折射率: 114.293 cm^3
• 极化性: 40.30361 Å^3
• 极化表面积: 63.05 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: 1.67
• LOG S: -3.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5