ethyl[(3-fluoro-2-methoxyphenyl)methyl][(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 485990
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(c(F)ccc1)OC)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)C)Cc1cccc(c1OC)F
• InChI: InChI=1S/C17H24FN3O/c1-6-21(11-15-12(2)19-20(4)13(15)3)10-14-8-7-9-16(18)17(14)22-5/h7-9H,6,10-11H2,1-5H3
• InChIKey: DTPNXDLIGLVUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(3-fluoro-2-methoxyphenyl)methyl][(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl[(3-fluoro-2-methoxyphenyl)methyl][(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-(3-fluoro-2-methoxybenzyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92039406
• LogD (pH = 7.4): 2.4762905
• Log P: 2.7397459
• 摩尔折射率: 99.2861 cm^3
• 极化性: 33.071983 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.16
• LOG S: -3.12
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6