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

• ChemBase编号: 438837
• 分子式: C21H22FN5S
• 平均质量: 395.4962832
• 单一同位素质量: 395.15799495
• SMILES: n1(nc(c(c1)CN(Cc1[nH]ncc1)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)Cc1[nH]ncc1
• InChI: InChI=1S/C21H22FN5S/c1-14-10-18(15(2)28-14)21-16(11-26(3)13-17-8-9-23-24-17)12-27(25-21)20-7-5-4-6-19(20)22/h4-10,12H,11,13H2,1-3H3,(H,23,24)
• InChIKey: ILFFCDQTCRCXQE-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}(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3593936
• LogD (pH = 7.4): 4.92474
• Log P: 5.1970606
• 摩尔折射率: 113.3389 cm^3
• 极化性: 43.63974 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 4.4
• LOG S: -5.3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6