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

• ChemBase编号: 397220
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: n1(nc(c(c1C)CN(C/C=C/c1ccccc1)CCOC)C)C(C)(C)C
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)C(C)(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H33N3O/c1-18-21(19(2)25(23-18)22(3,4)5)17-24(15-16-26-6)14-10-13-20-11-8-7-9-12-20/h7-13H,14-17H2,1-6H3/b13-10+
• InChIKey: HAYZJZOUJAVLNW-JLHYYAGUSA-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-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• 别名: (2E)-N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3-phenylprop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8722612
• LogD (pH = 7.4): 3.5657494
• Log P: 4.014807
• 摩尔折射率: 123.0256 cm^3
• 极化性: 42.512222 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: 4.24
• LOG S: -4.41
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9