5-{4-[(3,5-difluorophenyl)methyl]piperazin-1-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 391949
• 分子式: C22H28F2N4O2
• 平均质量: 418.4801264
• 单一同位素质量: 418.2180326
• SMILES: c12c(nn(c1CCC(C2)N1CCN(Cc2cc(cc(c2)F)F)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)Cc1cc(F)cc(c1)F)C(=O)O
• InChI: InChI=1S/C22H28F2N4O2/c1-2-5-28-20-4-3-18(13-19(20)21(25-28)22(29)30)27-8-6-26(7-9-27)14-15-10-16(23)12-17(24)11-15/h10-12,18H,2-9,13-14H2,1H3,(H,29,30)
• InChIKey: KTIQAMCOKQXNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3,5-difluorophenyl)methyl]piperazin-1-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{4-[(3,5-difluorophenyl)methyl]piperazin-1-yl}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[4-(3,5-difluorobenzyl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9605415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9895508
• LogD (pH = 7.4): 0.9085056
• Log P: 0.98810166
• 摩尔折射率: 123.1237 cm^3
• 极化性: 41.90963 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.06
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6