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

• ChemBase编号: 588125
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(CCO)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(CCO)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-3-10-24-18-9-8-16(22(2)13-14-25)15-17(18)19(21-24)20(26)23-11-6-4-5-7-12-23/h16,25H,3-15H2,1-2H3
• InChIKey: PJQDOIOATROQMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88207453
• LogD (pH = 7.4): 0.8372466
• Log P: 2.1074877
• 摩尔折射率: 116.6791 cm^3
• 极化性: 39.89902 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.37
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4