5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 844569
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(nc(c1)C#N)CCCN(C2)CCC(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c21-14-17-13-18-15-23(9-4-11-25(18)22-17)12-8-20(26)24-10-3-6-16-5-1-2-7-19(16)24/h1-2,5,7,13H,3-4,6,8-12,15H2
• InChIKey: NAOPNESOMAHBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.834152
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4178103
• LogD (pH = 7.4): 1.3201001
• Log P: 1.8907063
• 摩尔折射率: 111.7154 cm^3
• 极化性: 38.164795 Å^3
• 极化表面积: 65.16 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.82
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 3