5-[4-(4-fluorophenyl)piperazin-1-yl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 391361
• 分子式: C25H34FN5O
• 平均质量: 439.5687632
• 单一同位素质量: 439.27473895
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(c2ccc(cc2)F)CC1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccc(cc1)F)C(=O)N1CCCC1
• InChI: InChI=1S/C25H34FN5O/c1-2-11-31-23-10-9-21(18-22(23)24(27-31)25(32)30-12-3-4-13-30)29-16-14-28(15-17-29)20-7-5-19(26)6-8-20/h5-8,21H,2-4,9-18H2,1H3
• InChIKey: HTZKKSNKHBUZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(4-fluorophenyl)-1-piperazinyl]-1-propyl-3-(1-pyrrolidinylcarbonyl)-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): 1.7039325
• LogD (pH = 7.4): 3.3778577
• Log P: 3.7893941
• 摩尔折射率: 137.9498 cm^3
• 极化性: 47.102413 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -5.82
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3