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

• ChemBase编号: 718729
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(CC1)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)CC)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H37N5O/c1-3-10-27-20-9-8-18(25-15-13-24(4-2)14-16-25)17-19(20)21(23-27)22(28)26-11-6-5-7-12-26/h18H,3-17H2,1-2H3
• InChIKey: FTELTNTXQQKURH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2127745
• LogD (pH = 7.4): 1.5554967
• Log P: 2.5569484
• 摩尔折射率: 126.5845 cm^3
• 极化性: 43.754704 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.11
• LOG S: -3.01
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2