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

• ChemBase编号: 623114
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc2c(n1CC)cccc2)CN1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-3-23-17-8-5-4-7-15(17)20-18(23)13-22-9-6-10-24-14(12-22)11-16(21-24)19(25)26-2/h4-5,7-8,11H,3,6,9-10,12-13H2,1-2H3
• InChIKey: DXOBIEAREQVCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9805882
• LogD (pH = 7.4): 1.9559565
• Log P: 2.0046477
• 摩尔折射率: 110.4267 cm^3
• 极化性: 39.0015 Å^3
• 极化表面积: 65.18 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: 2.38
• LOG S: -2.81
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5