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

• ChemBase编号: 833241
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1ccccc1)CCO)C(=O)N1CCCCC1
• Canonical SMILES: OCCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c1-2-28-22-12-11-20(27(15-16-29)18-19-9-5-3-6-10-19)17-21(22)23(25-28)24(30)26-13-7-4-8-14-26/h3,5-6,9-10,20,29H,2,4,7-8,11-18H2,1H3
• InChIKey: RPHXGEWPZXPHOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3498429
• LogD (pH = 7.4): 1.2303028
• Log P: 2.8648696
• 摩尔折射率: 132.1667 cm^3
• 极化性: 45.801865 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.68
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6