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

• ChemBase编号: 761969
• 分子式: C22H27FN4S
• 平均质量: 398.5399832
• 单一同位素质量: 398.1940461
• SMILES: n1(nc(c(c1)CN1CC(CC1)N(C)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(C1CCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)C
• InChI: InChI=1S/C22H27FN4S/c1-15-11-19(16(2)28-15)22-17(12-26-10-9-18(14-26)25(3)4)13-27(24-22)21-8-6-5-7-20(21)23/h5-8,11,13,18H,9-10,12,14H2,1-4H3
• InChIKey: XSGZHIRPLJXAJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7119882
• LogD (pH = 7.4): 3.0951712
• Log P: 5.2152486
• 摩尔折射率: 115.7471 cm^3
• 极化性: 45.41605 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.74
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5