1-({[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 548168
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H38N4O2/c1-17(2)15-27-20-9-8-18(24-16-23(29)10-4-3-5-11-23)14-19(20)21(25-27)22(28)26-12-6-7-13-26/h17-18,24,29H,3-16H2,1-2H3
• InChIKey: LHMQAIQOOHHHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-({[1-isobutyl-3-(1-pyrrolidinylcarbonyl)-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): -0.25550684
• LogD (pH = 7.4): 0.80696964
• Log P: 2.9233143
• 摩尔折射率: 127.5578 cm^3
• 极化性: 44.69229 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.28
• LOG S: -5.25
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5