[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine

• ChemBase编号: 817918
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: n1n(c(cc1C)C)CCCN(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1ccccc1F)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H26FN3O/c1-15-13-16(2)22(20-15)10-6-9-21(11-12-23-3)14-17-7-4-5-8-18(17)19/h4-5,7-8,13H,6,9-12,14H2,1-3H3
• InChIKey: HENIXLKAUDPIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-fluorobenzyl)-N-(2-methoxyethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17214654
• LogD (pH = 7.4): 1.9379189
• Log P: 2.6308413
• 摩尔折射率: 103.4596 cm^3
• 极化性: 34.931263 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.43
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9