methyl 5-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 523787
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)c1oc(cc1)CN1CCCC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C19H24N4O4/c1-26-19(25)16-11-14-12-22(9-4-10-23(14)20-16)18(24)17-6-5-15(27-17)13-21-7-2-3-8-21/h5-6,11H,2-4,7-10,12-13H2,1H3
• InChIKey: UDTHXILXZYFZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-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): -1.6201837
• LogD (pH = 7.4): 0.12960859
• Log P: 0.7487766
• 摩尔折射率: 111.2251 cm^3
• 极化性: 37.575104 Å^3
• 极化表面积: 80.81 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: 1.11
• LOG S: -2.87
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 5