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

• ChemBase编号: 500217
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-24-21(19-11-5-6-12-20(19)23-24)22(27)26-16-14-25(15-17-26)13-7-10-18-8-3-2-4-9-18/h2-4,7-10H,5-6,11-17H2,1H3/b10-7+
• InChIKey: NVPDYACQANIOKK-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2046294
• LogD (pH = 7.4): 3.0882201
• Log P: 3.126778
• 摩尔折射率: 121.7504 cm^3
• 极化性: 41.3351 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4