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

• ChemBase编号: 618845
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1c(c(ccc1OC)F)F)CC2
• Canonical SMILES: COc1ccc(c(c1CN1CCn2c(C1)cc(n2)CCC(=O)NC1CC1)F)F
• InChI: InChI=1S/C20H24F2N4O2/c1-28-18-6-5-17(21)20(22)16(18)12-25-8-9-26-15(11-25)10-14(24-26)4-7-19(27)23-13-2-3-13/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,23,27)
• InChIKey: NRFRLWKELGMVKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.294165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7284721
• LogD (pH = 7.4): 1.7810029
• Log P: 1.7817154
• 摩尔折射率: 112.3361 cm^3
• 极化性: 38.262543 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7