3-methyl-7-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 788818
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C19H22N6O/c1-13-17(9-20)16-4-7-24(11-14(16)10-21-13)19(26)18-8-15-12-23(2)5-3-6-25(15)22-18/h8,10H,3-7,11-12H2,1-2H3
• InChIKey: DPSSJJWWCHHOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 3-methyl-7-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 3-methyl-7-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

Provided by Chembridge

• LOG S: -3.58
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 0
• Log P: 0.29

JChem

• 摩尔折射率: 110.8562 cm^3
• 极化性: 36.996853 Å^3
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1600395
• LogD (pH = 7.4): 0.21752577
• Log P: 0.36893687