5-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 697604
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H22N8O/c18-8-14-7-15-11-23(5-2-6-25(15)21-14)17(26)16-12-24(22-20-16)10-13-3-1-4-19-9-13/h7,12-13,19H,1-6,9-11H2
• InChIKey: ZXZQOASGUHAYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1783335
• LogD (pH = 7.4): -2.707527
• Log P: 0.05270406
• 摩尔折射率: 118.3333 cm^3
• 极化性: 35.806934 Å^3
• 极化表面积: 104.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.55
• 极化表面积: 104.66 Å^2
• 可自由旋转的化学键: 3