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

• ChemBase编号: 757994
• 分子式: C18H21FN4OS
• 平均质量: 360.4489432
• 单一同位素质量: 360.14201053
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(CCc1c(ncs1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(CCc1scnc1C)C
• InChI: InChI=1S/C18H21FN4OS/c1-12-17(25-11-20-12)6-7-23(2)10-13-9-21-22-18(13)15-5-4-14(24-3)8-16(15)19/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,21,22)
• InChIKey: WWTSDFGUOHJVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-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: 14.208223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02189005
• LogD (pH = 7.4): 1.5773866
• Log P: 3.1726696
• 摩尔折射率: 98.7939 cm^3
• 极化性: 38.19447 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: 3.14
• LOG S: -3.5
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7