[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine

• ChemBase编号: 363426
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: n1(nc(c(c1C)CN(Cc1c(F)cccc1)CCOC)C)C(C)(C)C
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)C(C)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C20H30FN3O/c1-15-18(16(2)24(22-15)20(3,4)5)14-23(11-12-25-6)13-17-9-7-8-10-19(17)21/h7-10H,11-14H2,1-6H3
• InChIKey: LXKQEYJJDQDSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
• 别名: N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-fluorobenzyl)-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1116796
• LogD (pH = 7.4): 3.4226239
• Log P: 3.5475934
• 摩尔折射率: 112.9234 cm^3
• 极化性: 38.60805 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.91
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8