3-(azepane-1-carbonyl)-1-methyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 621828
• 分子式: C28H39N5O
• 平均质量: 461.64216
• 单一同位素质量: 461.31546089
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)C/C=C/c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)C/C=C/c1ccccc1)C)N1CCCCCC1
• InChI: InChI=1S/C28H39N5O/c1-30-26-14-13-24(22-25(26)27(29-30)28(34)33-16-7-2-3-8-17-33)32-20-18-31(19-21-32)15-9-12-23-10-5-4-6-11-23/h4-6,9-12,24H,2-3,7-8,13-22H2,1H3/b12-9+
• InChIKey: KSOIEGRHUBYWTF-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-methyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-methyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-4,5,6,7-tetrahydroindazole
• 别名: 3-(1-azepanylcarbonyl)-1-methyl-5-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6913736
• LogD (pH = 7.4): 3.447986
• Log P: 4.0997677
• 摩尔折射率: 152.0955 cm^3
• 极化性: 53.19319 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.46
• LOG S: -4.65
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5