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

• ChemBase编号: 825317
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCO)C)C(=O)N1CCCCCC1
• Canonical SMILES: OCCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-3-23-17-9-8-15(21(2)12-13-24)14-16(17)18(20-23)19(25)22-10-6-4-5-7-11-22/h15,24H,3-14H2,1-2H3
• InChIKey: GIGDPUNTEATQBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[3-(azepane-1-carbonyl)-1-ethyl-4,5,6,7-tetrahydroindazol-5-yl](methyl)amino}ethanol
• 别名: 2-[[3-(1-azepanylcarbonyl)-1-ethyl-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): -1.4047463
• LogD (pH = 7.4): 0.31452098
• Log P: 1.5849652
• 摩尔折射率: 112.1551 cm^3
• 极化性: 38.060318 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.05
• LOG S: -2.98
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4