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

• ChemBase编号: 580765
• 分子式: C27H37N5O2S
• 平均质量: 495.67998
• 单一同位素质量: 495.26679645
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(c2ccc(C(=O)C)cc2)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccc(cc1)C(=O)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C27H37N5O2S/c1-3-10-32-25-9-8-23(19-24(25)26(28-32)27(34)31-15-17-35-18-16-31)30-13-11-29(12-14-30)22-6-4-21(5-7-22)20(2)33/h4-7,23H,3,8-19H2,1-2H3
• InChIKey: WXUXZWXUUPKRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[1-propyl-3-(thiomorpholine-4-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-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl}phenyl)ethanone
• 别名: 1-(4-{4-[1-propyl-3-(4-thiomorpholinylcarbonyl)-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): 1.7516539
• LogD (pH = 7.4): 3.041787
• Log P: 3.1597009
• 摩尔折射率: 155.9553 cm^3
• 极化性: 54.236843 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -5.67
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4