5-methyl-N-[2-(quinolin-8-yloxy)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 399862
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C20H23N5O2/c1-24-10-4-11-25-16(14-24)13-17(23-25)20(26)22-9-12-27-18-7-2-5-15-6-3-8-21-19(15)18/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,22,26)
• InChIKey: VDKIXZAOCMWHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(quinolin-8-yloxy)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(quinolin-8-yloxy)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-[2-(quinolin-8-yloxy)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.033697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1179803
• LogD (pH = 7.4): 1.2610902
• Log P: 1.4128095
• 摩尔折射率: 114.3546 cm^3
• 极化性: 40.47139 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.61
• LOG S: -3.24
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5