3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 646318
• 分子式: C22H26FN3OS
• 平均质量: 399.5247432
• 单一同位素质量: 399.17806169
• SMILES: n1(nc(c(c1)CN1CC(CC1)COC)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: COCC1CCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H26FN3OS/c1-15-10-19(16(2)28-15)22-18(12-25-9-8-17(11-25)14-27-3)13-26(24-22)21-7-5-4-6-20(21)23/h4-7,10,13,17H,8-9,11-12,14H2,1-3H3
• InChIKey: OQNJZVOSYROEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrazole
• 别名: 3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-4-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.076106
• LogD (pH = 7.4): 3.6784651
• Log P: 5.267177
• 摩尔折射率: 113.7551 cm^3
• 极化性: 44.57024 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.18
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5