3-{5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 529051
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1ccc(o1)C
• InChI: InChI=1S/C20H28N4O2/c1-16-5-7-19(26-16)15-22-9-4-12-24-18(14-22)13-17(21-24)6-8-20(25)23-10-2-3-11-23/h5,7,13H,2-4,6,8-12,14-15H2,1H3
• InChIKey: FPMBHKOSKBUGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[(5-methyl-2-furyl)methyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6557728
• LogD (pH = 7.4): 0.8860851
• Log P: 1.1376595
• 摩尔折射率: 113.0726 cm^3
• 极化性: 38.65404 Å^3
• 极化表面积: 54.51 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: 1.33
• LOG S: -2.94
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5