N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(2-ethoxyphenyl)methyl]cyclopropanamine

• ChemBase编号: 855116
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1(c(n(nc1C)C(C)(C)C)C)CN(C1CC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(C1CC1)Cc1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C22H33N3O/c1-7-26-21-11-9-8-10-18(21)14-24(19-12-13-19)15-20-16(2)23-25(17(20)3)22(4,5)6/h8-11,19H,7,12-15H2,1-6H3
• InChIKey: NJOSMKWGIFXKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(2-ethoxyphenyl)methyl]cyclopropanamine
• IUPAC传统名: N-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(2-ethoxyphenyl)methyl]cyclopropanamine
• 别名: N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-ethoxybenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.201381
• LogD (pH = 7.4): 3.8050313
• Log P: 4.116568
• 摩尔折射率: 120.0865 cm^3
• 极化性: 41.916855 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: 4.34
• LOG S: -4.49
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8