1-{4-[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 520388
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCN(C(=O)C)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(CC1)C(=O)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H35N5O2/c1-3-10-28-21-9-8-19(26-15-13-25(14-16-26)18(2)29)17-20(21)22(24-28)23(30)27-11-6-4-5-7-12-27/h3,19H,1,4-17H2,2H3
• InChIKey: ZGRYCBBLKTWCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl}ethanone
• 别名: 5-(4-acetyl-1-piperazinyl)-1-allyl-3-(1-azepanylcarbonyl)-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): 0.5194612
• LogD (pH = 7.4): 1.6480865
• Log P: 1.723523
• 摩尔折射率: 130.5982 cm^3
• 极化性: 45.124287 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.62
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4