N-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 692943
• 分子式: C21H24FN3OS
• 平均质量: 385.4981632
• 单一同位素质量: 385.16241162
• SMILES: c1(c(nn(c1)c1c(F)cccc1)c1c(sc(c1)C)C)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C21H24FN3OS/c1-14-10-18(15(2)27-14)21-16(11-24(3)17-8-9-26-13-17)12-25(23-21)20-7-5-4-6-19(20)22/h4-7,10,12,17H,8-9,11,13H2,1-3H3
• InChIKey: OJEVOHRVDYDNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3342695
• LogD (pH = 7.4): 4.0960913
• Log P: 5.1496286
• 摩尔折射率: 108.7715 cm^3
• 极化性: 42.727215 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.42
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5