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

• ChemBase编号: 599206
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H36N4O2/c1-2-26-19-10-9-17(23-16-22(28)11-5-3-6-12-22)15-18(19)20(24-26)21(27)25-13-7-4-8-14-25/h17,23,28H,2-16H2,1H3
• InChIKey: QAISSAGJLZQREI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69846815
• LogD (pH = 7.4): 0.36380747
• Log P: 2.480388
• 摩尔折射率: 123.1632 cm^3
• 极化性: 42.85264 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.92
• LOG S: -5.02
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4