N-cyclopropyl-3-[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 740387
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(CC1COCC1)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)CC1COCC1
• InChI: InChI=1S/C17H26N4O2/c22-17(18-14-1-2-14)4-3-15-9-16-11-20(6-7-21(16)19-15)10-13-5-8-23-12-13/h9,13-14H,1-8,10-12H2,(H,18,22)
• InChIKey: NFDOYZXDDXPHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(oxolan-3-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(tetrahydro-3-furanylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.39336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.362836
• LogD (pH = 7.4): -0.62434584
• Log P: -0.051715367
• 摩尔折射率: 99.4212 cm^3
• 极化性: 34.087914 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: -1.04
• LOG S: -1.94
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6