4-{2-oxo-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 751671
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)CN(C(=O)CCc2n[nH]c3c2CCCC3)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H23N5O2/c22-13-15-5-7-16(8-6-15)26-12-11-25(14-21(26)28)20(27)10-9-19-17-3-1-2-4-18(17)23-24-19/h5-8H,1-4,9-12,14H2,(H,23,24)
• InChIKey: RHLDUGRGVYNAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{2-oxo-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-1-yl}benzonitrile
• 别名: 4-{2-oxo-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.082218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5511484
• LogD (pH = 7.4): 1.5513402
• Log P: 1.5513426
• 摩尔折射率: 105.5899 cm^3
• 极化性: 39.622486 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.22
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4