{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl})amine

• ChemBase编号: 582573
• 分子式: C17H20FN5OS
• 平均质量: 361.4370032
• 单一同位素质量: 361.13725951
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCCSc1n(ccn1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCCSc1nccn1C
• InChI: InChI=1S/C17H20FN5OS/c1-23-7-5-20-17(23)25-8-6-19-10-12-11-21-22-16(12)14-4-3-13(24-2)9-15(14)18/h3-5,7,9,11,19H,6,8,10H2,1-2H3,(H,21,22)
• InChIKey: SHOYQQLHDYFTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl})amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine

理论计算性质

JChem

• Acid pKa: 14.210326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3845608
• LogD (pH = 7.4): 1.1003599
• Log P: 2.8135936
• 摩尔折射率: 98.8131 cm^3
• 极化性: 38.54074 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.84
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7