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

• ChemBase编号: 543306
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1F)OC)Cc1ccncc1
• InChI: InChI=1S/C19H21FN4O/c1-3-24(12-14-6-8-21-9-7-14)13-15-11-22-23-19(15)17-5-4-16(25-2)10-18(17)20/h4-11H,3,12-13H2,1-2H3,(H,22,23)
• InChIKey: BZZNOGCLIWTOPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29893374
• LogD (pH = 7.4): 2.0637085
• Log P: 3.1005416
• 摩尔折射率: 96.9362 cm^3
• 极化性: 37.83747 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -1.99
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5