2-{benzyl[1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethan-1-ol

• ChemBase编号: 505556
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1ccccc1)CCO)C(=O)N1CCCCC1
• Canonical SMILES: OCCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H32N4O2/c1-25-21-11-10-19(27(14-15-28)17-18-8-4-2-5-9-18)16-20(21)22(24-25)23(29)26-12-6-3-7-13-26/h2,4-5,8-9,19,28H,3,6-7,10-17H2,1H3
• InChIKey: BDNQVFACNLKVEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.39
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.82

JChem

• 摩尔折射率: 127.4181 cm^3
• 极化性: 43.96071 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.592032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70787936
• LogD (pH = 7.4): 0.87104
• Log P: 2.5080616