methyl 5-[1-(4-hydroxyphenyl)propan-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 769904
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nn2c(c1)CN(C(Cc1ccc(cc1)O)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(Cc1ccc(cc1)O)C
• InChI: InChI=1S/C18H23N3O3/c1-13(10-14-4-6-16(22)7-5-14)20-8-3-9-21-15(12-20)11-17(19-21)18(23)24-2/h4-7,11,13,22H,3,8-10,12H2,1-2H3
• InChIKey: QUZPSLFLVCQACQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.241237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20074606
• LogD (pH = 7.4): 1.9280387
• Log P: 2.46641
• 摩尔折射率: 103.6986 cm^3
• 极化性: 35.30285 Å^3
• 极化表面积: 67.59 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: 2.39
• LOG S: -2.05
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5