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

• ChemBase编号: 463349
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1c(ccs1)C)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1sccc1C
• InChI: InChI=1S/C18H24N4OS/c1-13-6-9-24-17(13)12-21-7-8-22-16(11-21)10-15(20-22)4-5-18(23)19-14-2-3-14/h6,9-10,14H,2-5,7-8,11-12H2,1H3,(H,19,23)
• InChIKey: RCRSOLPAJJDCLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.345184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6973666
• LogD (pH = 7.4): 1.9685012
• Log P: 2.0802855
• 摩尔折射率: 107.3712 cm^3
• 极化性: 36.754337 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: 0.57
• LOG S: -2.2
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6