N-(2-methylpropyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 604748
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCc1nn2c(c1)CNCC2)Cc1cscc1)C
• InChI: InChI=1S/C18H26N4OS/c1-14(2)11-21(12-15-5-8-24-13-15)18(23)4-3-16-9-17-10-19-6-7-22(17)20-16/h5,8-9,13-14,19H,3-4,6-7,10-12H2,1-2H3
• InChIKey: BJZAPUAXPHHQBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05854164
• LogD (pH = 7.4): 1.6152785
• Log P: 2.0537915
• 摩尔折射率: 108.6809 cm^3
• 极化性: 37.558575 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7