3-(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 477113
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(Cc1cn(nc1)CC=C)CC2
• Canonical SMILES: C=CCn1ncc(c1)CN1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-2-7-25-15-17(13-21-25)14-23-10-11-26-19(16-23)12-18(22-26)5-6-20(27)24-8-3-4-9-24/h2,12-13,15H,1,3-11,14,16H2
• InChIKey: NQFGSOJCXUGTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(5-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[(1-allyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4958434
• LogD (pH = 7.4): 0.8420008
• Log P: 0.9770017
• 摩尔折射率: 128.7327 cm^3
• 极化性: 40.269012 Å^3
• 极化表面积: 59.19 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: 0
• Log P: 0.15
• LOG S: -3.33
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7