1-ethyl-4-[(2-{[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]-1H-pyrrole-2-carbonitrile

• ChemBase编号: 849310
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n12c(cc(n1)CN1[C@H]3C[C@H](N(C3)C)C1)CN(Cc1cn(c(c1)C#N)CC)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCn2c(C1)cc(n2)CN1C[C@@H]2C[C@H]1CN2C
• InChI: InChI=1S/C21H29N7/c1-3-26-11-16(6-18(26)9-22)10-25-4-5-28-21(14-25)7-17(23-28)12-27-15-19-8-20(27)13-24(19)2/h6-7,11,19-20H,3-5,8,10,12-15H2,1-2H3/t19-,20-/m0/s1
• InChIKey: HWIRQWGNLRIDKP-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(2-{[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-[(2-{[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[2-{[(1S*,4S*)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8741279
• LogD (pH = 7.4): 0.16988942
• Log P: 1.1298746
• 摩尔折射率: 122.3358 cm^3
• 极化性: 42.435696 Å^3
• 极化表面积: 56.26 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: 0
• Log P: -1.16
• LOG S: -0.23
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 5