2-{4-[1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol

• ChemBase编号: 502914
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(O)cccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)c1ccccc1O)C)N1CCCCC1
• InChI: InChI=1S/C24H33N5O2/c1-26-20-10-9-18(17-19(20)23(25-26)24(31)29-11-5-2-6-12-29)27-13-15-28(16-14-27)21-7-3-4-8-22(21)30/h3-4,7-8,18,30H,2,5-6,9-17H2,1H3
• InChIKey: VRSKEKZLTNVNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl}phenol
• 别名: 2-{4-[1-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.1992235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93846136
• LogD (pH = 7.4): 2.5659423
• Log P: 2.908365
• 摩尔折射率: 135.0427 cm^3
• 极化性: 46.206482 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.28
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3