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

• ChemBase编号: 711527
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(CCO)C)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(CCO)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-9-23-17-8-7-15(21(2)12-13-24)14-16(17)18(20-23)19(25)22-10-5-4-6-11-22/h15,24H,3-14H2,1-2H3
• InChIKey: ZSOTVYSMLZGAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{methyl[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino}ethanol
• 别名: 2-{methyl[3-(1-piperidinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]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): -1.3266431
• LogD (pH = 7.4): 0.3926779
• Log P: 1.6629189
• 摩尔折射率: 112.0781 cm^3
• 极化性: 38.060307 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: 1.02
• LOG S: -3.35
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4