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

• ChemBase编号: 447926
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(OCC3)cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H21N3O3/c1-23-18(22)16-10-15-12-20(6-2-7-21(15)19-16)11-13-3-4-17-14(9-13)5-8-24-17/h3-4,9-10H,2,5-8,11-12H2,1H3
• InChIKey: UUSRCOZRUGSSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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): 0.11853259
• LogD (pH = 7.4): 1.6790594
• Log P: 1.9469562
• 摩尔折射率: 102.3167 cm^3
• 极化性: 34.64623 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.69
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4