5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 402170
• 分子式: C26H36ClN5O
• 平均质量: 470.04994
• 单一同位素质量: 469.26083848
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(c2cc(ccc2C)Cl)CC1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)c1cc(Cl)ccc1C)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H36ClN5O/c1-3-32-23-10-9-21(18-22(23)25(28-32)26(33)31-11-5-4-6-12-31)29-13-15-30(16-14-29)24-17-20(27)8-7-19(24)2/h7-8,17,21H,3-6,9-16,18H2,1-2H3
• InChIKey: NDBRNJOESLPSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-1-ethyl-3-(1-piperidinylcarbonyl)-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): 2.59541
• LogD (pH = 7.4): 4.2712383
• Log P: 4.6862044
• 摩尔折射率: 147.6564 cm^3
• 极化性: 51.066685 Å^3
• 极化表面积: 44.61 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: 3.73
• LOG S: -6.79
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3