1-(4-{4-[1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 519174
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(c2ccc(C(=O)C)cc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccc(cc1)C(=O)C)C(=O)N1CCCC1
• InChI: InChI=1S/C26H35N5O2/c1-3-31-24-11-10-22(18-23(24)25(27-31)26(33)30-12-4-5-13-30)29-16-14-28(15-17-29)21-8-6-20(7-9-21)19(2)32/h6-9,22H,3-5,10-18H2,1-2H3
• InChIKey: YELIJMQMJIRMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl}phenyl)ethanone
• 别名: 1-(4-{4-[1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2736045
• LogD (pH = 7.4): 2.563862
• Log P: 2.6818173
• 摩尔折射率: 143.6122 cm^3
• 极化性: 49.332527 Å^3
• 极化表面积: 61.68 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: 1.53
• LOG S: -4.93
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4