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

• ChemBase编号: 665398
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n12c(cc(n1)CNC(=O)c1ccc(SC)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C19H26N4OS/c1-14(2)12-22-8-9-23-17(13-22)10-16(21-23)11-20-19(24)15-4-6-18(25-3)7-5-15/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,20,24)
• InChIKey: LPDCWNUFKVEYBE-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}-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-(methylsulfanyl)benzamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.67529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3360383
• LogD (pH = 7.4): 2.1043332
• Log P: 2.8437605
• 摩尔折射率: 115.9812 cm^3
• 极化性: 39.88963 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6