methyl 5-[2-(quinazolin-4-yloxy)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 784714
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c1(nn2c(c1)CN(C(=O)COc1c3c(ncn1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C19H19N5O4/c1-27-19(26)16-9-13-10-23(7-4-8-24(13)22-16)17(25)11-28-18-14-5-2-3-6-15(14)20-12-21-18/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3
• InChIKey: HRVVFVNROQCRDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.4698
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1299685
• LogD (pH = 7.4): 1.1303333
• Log P: 1.130338
• 摩尔折射率: 111.2206 cm^3
• 极化性: 39.12391 Å^3
• 极化表面积: 99.44 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: 7
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.98
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5