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

• ChemBase编号: 352805
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(nn2c(c1)CN(Cc1c(ccc(c1)Cl)O)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C16H18ClN3O3/c1-23-16(22)14-8-13-10-19(5-2-6-20(13)18-14)9-11-7-12(17)3-4-15(11)21/h3-4,7-8,21H,2,5-6,9-10H2,1H3
• InChIKey: RVRJQQKGTUZGLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.8702747
• LogD (pH = 7.4): 2.1328492
• Log P: 2.081096
• 摩尔折射率: 99.3296 cm^3
• 极化性: 33.597588 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.230724
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.71
• LOG S: -2.38
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5