{3-[(2,4-difluorophenyl)methyl]-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 459012
• 分子式: C22H29F2N3O2
• 平均质量: 405.4813664
• 单一同位素质量: 405.22278362
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(nn1CC)C(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H29F2N3O2/c1-4-27-20(11-19(25-27)15(2)3)21(29)26-9-5-8-22(13-26,14-28)12-16-6-7-17(23)10-18(16)24/h6-7,10-11,15,28H,4-5,8-9,12-14H2,1-3H3
• InChIKey: RGSHHXBHDHEQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5270755
• LogD (pH = 7.4): 3.527144
• Log P: 3.527145
• 摩尔折射率: 120.1674 cm^3
• 极化性: 40.78169 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4