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

• ChemBase编号: 552723
• 分子式: C19H18FN5S
• 平均质量: 367.4431232
• 单一同位素质量: 367.12669482
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1n(c2nccs2)ccc1)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H18FN5S/c1-24(13-17-3-2-9-25(17)19-21-8-10-26-19)12-15-11-22-23-18(15)14-4-6-16(20)7-5-14/h2-11H,12-13H2,1H3,(H,22,23)
• InChIKey: XPCZFAXUQGRSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.594268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3942498
• LogD (pH = 7.4): 3.160565
• Log P: 3.8777907
• 摩尔折射率: 112.4424 cm^3
• 极化性: 39.448597 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.76
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6