[(5-tert-butyl-1H-pyrazol-3-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 580753
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1([nH]nc(c1)CN(Cc1ccc(cc1)C)CCOC)C(C)(C)C
• Canonical SMILES: COCCN(Cc1n[nH]c(c1)C(C)(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H29N3O/c1-15-6-8-16(9-7-15)13-22(10-11-23-5)14-17-12-18(21-20-17)19(2,3)4/h6-9,12H,10-11,13-14H2,1-5H3,(H,20,21)
• InChIKey: UXZCLLLKTZMQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methoxy-N-(4-methylbenzyl)ethanamine

理论计算性质

JChem

• Acid pKa: 13.914914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.475286
• LogD (pH = 7.4): 3.8189666
• Log P: 3.9562747
• 摩尔折射率: 97.0066 cm^3
• 极化性: 37.219776 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.99
• LOG S: -3.9
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8