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

• ChemBase编号: 452304
• 分子式: C18H21FN4OS
• 平均质量: 360.4489432
• 单一同位素质量: 360.14201053
• SMILES: c1(c(c[nH]n1)CNCCCc1c(ncs1)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CNCCCc1scnc1C
• InChI: InChI=1S/C18H21FN4OS/c1-12-17(25-11-21-12)4-3-7-20-9-14-10-22-23-18(14)13-5-6-16(24-2)15(19)8-13/h5-6,8,10-11,20H,3-4,7,9H2,1-2H3,(H,22,23)
• InChIKey: AKYIOEASBRZIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.474041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03725646
• LogD (pH = 7.4): 0.9901061
• Log P: 3.2341905
• 摩尔折射率: 98.1438 cm^3
• 极化性: 38.18889 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.83
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7