(3S,4S)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrrolidin-3-ol

• ChemBase编号: 621891
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(nc(c1)C)CCN([C@@H]1[C@H](CN(C1)C/C=C/c1c(OC)cccc1)O)C2
• Canonical SMILES: COc1ccccc1/C=C/CN1C[C@@H]([C@H](C1)O)N1CCn2c(C1)cc(n2)C
• InChI: InChI=1S/C21H28N4O2/c1-16-12-18-13-24(10-11-25(18)22-16)19-14-23(15-20(19)26)9-5-7-17-6-3-4-8-21(17)27-2/h3-8,12,19-20,26H,9-11,13-15H2,1-2H3/b7-5+/t19-,20-/m0/s1
• InChIKey: WTZPETYLAKDZJP-NYGCDYGISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7018357
• LogD (pH = 7.4): 1.0518451
• Log P: 1.6756182
• 摩尔折射率: 119.0813 cm^3
• 极化性: 41.39054 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.96
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5