5-(azocan-1-yl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 754042
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCCCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H36N4O/c1-2-26-20-12-11-18(24-13-7-4-3-5-8-14-24)17-19(20)21(23-26)22(27)25-15-9-6-10-16-25/h18H,2-17H2,1H3
• InChIKey: JKOXKACQKDBMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocan-1-yl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(azocan-1-yl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(1-azocanyl)-1-ethyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.56

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22118355
• LogD (pH = 7.4): 1.6012608
• Log P: 3.570002
• 摩尔折射率: 122.6058 cm^3
• 极化性: 42.227634 Å^3
• 极化表面积: 41.37 Å^2