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

• ChemBase编号: 618279
• 分子式: C26H36FN5O2
• 平均质量: 469.5947432
• 单一同位素质量: 469.28530364
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(Cc2cc(F)ccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)Cc1cccc(c1)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H36FN5O2/c1-2-8-32-24-7-6-22(18-23(24)25(28-32)26(33)31-13-15-34-16-14-31)30-11-9-29(10-12-30)19-20-4-3-5-21(27)17-20/h3-5,17,22H,2,6-16,18-19H2,1H3
• InChIKey: NFYIQABVWDRPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(3-fluorobenzyl)-1-piperazinyl]-3-(4-morpholinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7433307
• LogD (pH = 7.4): 2.4689846
• Log P: 2.998449
• 摩尔折射率: 143.5974 cm^3
• 极化性: 50.026 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.2
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4