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

• ChemBase编号: 466059
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1cc(=O)c(co1)OC)CC2
• Canonical SMILES: COc1coc(cc1=O)CN1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H24N4O4/c1-26-18-12-27-16(9-17(18)24)11-22-6-7-23-15(10-22)8-14(21-23)4-5-19(25)20-13-2-3-13/h8-9,12-13H,2-7,10-11H2,1H3,(H,20,25)
• InChIKey: MSGPECDMJGZHHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.017938266
• LogD (pH = 7.4): 0.059870474
• Log P: 0.060432136
• 摩尔折射率: 112.5831 cm^3
• 极化性: 38.089443 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.46
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7