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

• ChemBase编号: 547484
• 分子式: C17H19FN4S
• 平均质量: 330.4229632
• 单一同位素质量: 330.13144585
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)CCc1scnc1C
• InChI: InChI=1S/C17H19FN4S/c1-12-16(23-11-19-12)7-8-22(2)10-14-9-20-21-17(14)13-3-5-15(18)6-4-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: SPBASSVIWXIUPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13283753
• LogD (pH = 7.4): 1.7294898
• Log P: 3.3303409
• 摩尔折射率: 92.3307 cm^3
• 极化性: 35.66319 Å^3
• 极化表面积: 44.81 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: 2.7
• LOG S: -2.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6