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

• ChemBase编号: 550501
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nn2c(c1)CN(CC(c1ccccc1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)CC(c1ccccc1)C
• InChI: InChI=1S/C18H23N3O2/c1-14(15-7-4-3-5-8-15)12-20-9-6-10-21-16(13-20)11-17(19-21)18(22)23-2/h3-5,7-8,11,14H,6,9-10,12-13H2,1-2H3
• InChIKey: KCGSGRRKDVKECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-phenylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2-phenylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(2-phenylpropyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2691303
• LogD (pH = 7.4): 2.0311222
• Log P: 2.718373
• 摩尔折射率: 101.7705 cm^3
• 极化性: 34.691063 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.16
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5