1-(2,4-difluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(2-methylphenyl)-1H-pyrazole

• ChemBase编号: 684877
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(nc(c(c1)CN1CC(CC1)COC)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: COCC1CCN(C1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2N3O/c1-16-5-3-4-6-20(16)23-18(13-27-10-9-17(12-27)15-29-2)14-28(26-23)22-8-7-19(24)11-21(22)25/h3-8,11,14,17H,9-10,12-13,15H2,1-2H3
• InChIKey: FMUCJWTVQJTHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(2-methylphenyl)-1H-pyrazole
• IUPAC传统名: 1-(2,4-difluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(2-methylphenyl)pyrazole
• 别名: 1-(2,4-difluorophenyl)-4-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-3-(2-methylphenyl)-1H-pyrazole

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.543692
• LogD (pH = 7.4): 3.0039804
• Log P: 4.851137
• 摩尔折射率: 111.7943 cm^3
• 极化性: 43.797466 Å^3
• 极化表面积: 30.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.21
• 极化表面积: 30.29 Å^2