({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methyl)(2-methoxyethyl)methylamine

• ChemBase编号: 602650
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1(nc(cc1C)C)Cc1ccc(CN(CCOC)C)cc1
• Canonical SMILES: COCCN(Cc1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C17H25N3O/c1-14-11-15(2)20(18-14)13-17-7-5-16(6-8-17)12-19(3)9-10-21-4/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: NJDZHPQSVWKKKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methyl)(2-methoxyethyl)methylamine
• IUPAC传统名: ({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}methyl)(2-methoxyethyl)methylamine
• 别名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6188461
• LogD (pH = 7.4): 1.110686
• Log P: 2.3509316
• 摩尔折射率: 98.9014 cm^3
• 极化性: 33.44533 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.69
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6