5-(azocan-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 642929
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCCCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H36N4O/c1-2-13-27-21-12-11-19(25-14-7-4-3-5-8-15-25)18-20(21)22(24-27)23(28)26-16-9-6-10-17-26/h2,19H,1,3-18H2
• InChIKey: OFQGVKVSMPFRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocan-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(azocan-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-5-(1-azocanyl)-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5965168
• LogD (pH = 7.4): 1.9785861
• Log P: 3.944444
• 摩尔折射率: 127.0199 cm^3
• 极化性: 43.909264 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4