{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 852713
• 分子式: C22H23FN6S
• 平均质量: 422.5216232
• 单一同位素质量: 422.16889399
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCc1n2c(nn1)CCC2)c1c(F)cccc1
• Canonical SMILES: Cc1sc(c(c1)c1nn(cc1CNCc1nnc2n1CCC2)c1ccccc1F)C
• InChI: InChI=1S/C22H23FN6S/c1-14-10-17(15(2)30-14)22-16(13-29(27-22)19-7-4-3-6-18(19)23)11-24-12-21-26-25-20-8-5-9-28(20)21/h3-4,6-7,10,13,24H,5,8-9,11-12H2,1-2H3
• InChIKey: YAPUNHVZLYTSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: (6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl){[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6301033
• LogD (pH = 7.4): 4.005707
• Log P: 4.157816
• 摩尔折射率: 119.21 cm^3
• 极化性: 45.561245 Å^3
• 极化表面积: 60.56 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: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.07
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6