methyl(1H-pyrazol-3-ylmethyl)[(2,3,6-trifluorophenyl)methyl]amine

• ChemBase编号: 605004
• 分子式: C12H12F3N3
• 平均质量: 255.2389896
• 单一同位素质量: 255.09833206
• SMILES: c1(c(c(ccc1F)F)F)CN(Cc1n[nH]cc1)C
• Canonical SMILES: CN(Cc1c(F)ccc(c1F)F)Cc1cc[nH]n1
• InChI: InChI=1S/C12H12F3N3/c1-18(6-8-4-5-16-17-8)7-9-10(13)2-3-11(14)12(9)15/h2-5H,6-7H2,1H3,(H,16,17)
• InChIKey: FKMOPQFPDYDYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1H-pyrazol-3-ylmethyl)[(2,3,6-trifluorophenyl)methyl]amine
• IUPAC传统名: methyl(1H-pyrazol-3-ylmethyl)[(2,3,6-trifluorophenyl)methyl]amine
• 别名: N-methyl-1-(1H-pyrazol-3-yl)-N-(2,3,6-trifluorobenzyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3480465
• LogD (pH = 7.4): 2.4513872
• Log P: 2.4528773
• 摩尔折射率: 63.0277 cm^3
• 极化性: 22.909067 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -1.86
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4