[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 347790
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: n1n(c(cc1C)C)CCCN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H29N3O/c1-16-6-8-19(9-7-16)15-21(12-13-23-4)10-5-11-22-18(3)14-17(2)20-22/h6-9,14H,5,10-13,15H2,1-4H3
• InChIKey: VKXUVFRITMZWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)-N-(4-methylbenzyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25269243
• LogD (pH = 7.4): 1.2904379
• Log P: 3.0015607
• 摩尔折射率: 108.2844 cm^3
• 极化性: 37.059746 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: 3.76
• LOG S: -3.7
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9