methyl 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 735001
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nn2c(c1)CN(Cc1oc(cc1)C1OCCCC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C19H25N3O4/c1-24-19(23)16-11-14-12-21(8-4-9-22(14)20-16)13-15-6-7-18(26-15)17-5-2-3-10-25-17/h6-7,11,17H,2-5,8-10,12-13H2,1H3
• InChIKey: UFTKKASNQVWLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]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): 0.7585914
• LogD (pH = 7.4): 1.7753011
• Log P: 1.8308966
• 摩尔折射率: 108.1916 cm^3
• 极化性: 37.154736 Å^3
• 极化表面积: 69.73 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: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.49
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5