2-{2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide

• ChemBase编号: 693076
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c12n(nc(c1)CCC(=O)N1CCN(CC1)C)CCCN(C2)C(C(=O)N)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CCC2)C(C(=O)N)C
• InChI: InChI=1S/C18H30N6O2/c1-14(18(19)26)23-6-3-7-24-16(13-23)12-15(20-24)4-5-17(25)22-10-8-21(2)9-11-22/h12,14H,3-11,13H2,1-2H3,(H2,19,26)
• InChIKey: RAMGUYGFHWXNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide
• IUPAC传统名: 2-{2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide
• 别名: 2-[2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.881167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.753455
• LogD (pH = 7.4): -1.3777236
• Log P: -1.1654944
• 摩尔折射率: 111.8292 cm^3
• 极化性: 38.707134 Å^3
• 极化表面积: 87.7 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.2
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 5