{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 386472
• 分子式: C15H16FN5S
• 平均质量: 317.3844432
• 单一同位素质量: 317.11104476
• SMILES: c1(c(nns1)C)CN(Cc1c(n2nccc2)ccc(c1)F)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C15H16FN5S/c1-11-15(22-19-18-11)10-20(2)9-12-8-13(16)4-5-14(12)21-7-3-6-17-21/h3-8H,9-10H2,1-2H3
• InChIKey: BQKKCINIPNWTNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3571362
• LogD (pH = 7.4): 2.6130626
• Log P: 2.7201834
• 摩尔折射率: 86.465 cm^3
• 极化性: 32.404987 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.92
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5