[(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 379701
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1c(c(c(cc1)OC)C)C)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C19H29N3O/c1-12-13(2)18(23-8)10-9-17(12)11-21(6)15(4)19-14(3)20-22(7)16(19)5/h9-10,15H,11H2,1-8H3
• InChIKey: UQFFHGOVWIKXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[1-(trimethylpyrazol-4-yl)ethyl]amine
• 别名: (4-methoxy-2,3-dimethylbenzyl)methyl[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8955336
• LogD (pH = 7.4): 2.6612642
• Log P: 3.6836538
• 摩尔折射率: 108.8223 cm^3
• 极化性: 36.96059 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.42
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5