5-{3-azaspiro[5.5]undecan-9-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 642471
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c12n(nc(c1)C#N)CCCN(C2)C1CCC2(CC1)CCNCC2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H27N5/c19-13-15-12-17-14-22(10-1-11-23(17)21-15)16-2-4-18(5-3-16)6-8-20-9-7-18/h12,16,20H,1-11,14H2
• InChIKey: JLFICCBWBNDKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-azaspiro[5.5]undecan-9-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{3-azaspiro[5.5]undecan-9-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-(3-azaspiro[5.5]undec-9-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8898458
• LogD (pH = 7.4): -1.6810865
• Log P: 1.6392776
• 摩尔折射率: 102.8957 cm^3
• 极化性: 35.541325 Å^3
• 极化表面积: 56.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.96
• 极化表面积: 56.88 Å^2
• 可自由旋转的化学键: 1