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

• ChemBase编号: 594287
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n12c(cc(n1)CNC(=O)c1cc3nc(sc3cc1)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C20H25N5OS/c1-13(2)11-24-6-7-25-17(12-24)9-16(23-25)10-21-20(26)15-4-5-19-18(8-15)22-14(3)27-19/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,21,26)
• InChIKey: LQYJYDQBPILCOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.424998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029065901
• LogD (pH = 7.4): 1.7394044
• Log P: 2.4788342
• 摩尔折射率: 118.7337 cm^3
• 极化性: 42.058865 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: 2.07
• LOG S: -3.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5