N-cyclopropyl-3-{5-[(2-methyl-1-benzothiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 706849
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(c(sc2c1cccc2)C)CN1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C22H26N4OS/c1-15-20(19-4-2-3-5-21(19)28-15)14-25-10-11-26-18(13-25)12-17(24-26)8-9-22(27)23-16-6-7-16/h2-5,12,16H,6-11,13-14H2,1H3,(H,23,27)
• InChIKey: YYTOHUQDVBCLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[(2-methyl-1-benzothiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[(2-methyl-1-benzothiophen-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(2-methyl-1-benzothien-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.367475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5156429
• LogD (pH = 7.4): 2.9796665
• Log P: 3.1758685
• 摩尔折射率: 123.8365 cm^3
• 极化性: 44.260433 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: 3.05
• LOG S: -4.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6