N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 353540
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)CCNC(=O)c1cc2n(n1)CCCNC2)C
• InChI: InChI=1S/C18H30N6O2/c1-14(2)22-8-10-23(11-9-22)17(25)4-6-20-18(26)16-12-15-13-19-5-3-7-24(15)21-16/h12,14,19H,3-11,13H2,1-2H3,(H,20,26)
• InChIKey: QAABRIOEHUWJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.507472
• LogD (pH = 7.4): -2.1029463
• Log P: -0.7960346
• 摩尔折射率: 112.2035 cm^3
• 极化性: 38.505863 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 0.2
• LOG S: -3.33
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5