methyl 5-[2-(3,4-dimethylphenoxy)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 584487
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nn2c(c1)CN(C(=O)COc1cc(c(cc1)C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H23N3O4/c1-13-5-6-16(9-14(13)2)26-12-18(23)21-7-4-8-22-15(11-21)10-17(20-22)19(24)25-3/h5-6,9-10H,4,7-8,11-12H2,1-3H3
• InChIKey: XLXRVWHIWDLGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(3,4-dimethylphenoxy)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(3,4-dimethylphenoxy)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(3,4-dimethylphenoxy)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: 16.530046
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1109064
• LogD (pH = 7.4): 2.1109066
• Log P: 2.1109066
• 摩尔折射率: 108.247 cm^3
• 极化性: 36.93024 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 2.16
• LOG S: -3.65
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5