3-[5-(3-methoxypropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 553526
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c12n(nc(c1)CCC(=O)N1CCN(CC1)C)CCCN(C2)CCCOC
• Canonical SMILES: COCCCN1CCCn2c(C1)cc(n2)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H33N5O2/c1-21-10-12-23(13-11-21)19(25)6-5-17-15-18-16-22(8-4-14-26-2)7-3-9-24(18)20-17/h15H,3-14,16H2,1-2H3
• InChIKey: QJQJLXMUMTXEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-methoxypropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(3-methoxypropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 5-(3-methoxypropyl)-2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.715427
• LogD (pH = 7.4): -1.5445575
• Log P: -0.3923152
• 摩尔折射率: 115.3374 cm^3
• 极化性: 40.016815 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.14
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7