N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 592869
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-16(21-8-7-17(2)28-21)9-12-25-10-4-11-26-20(15-25)13-19(24-26)14-23-22(27)18-5-3-6-18/h7-8,13,16,18H,3-6,9-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: XKVULGNIQGVDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[3-(5-methyl-2-furyl)butyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.111952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24337503
• LogD (pH = 7.4): 1.5292251
• Log P: 2.3279667
• 摩尔折射率: 121.808 cm^3
• 极化性: 42.25807 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.76
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7