[2,4,6-trimethyl-3-({[(1-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 821424
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(c(ccn1)CNCc1c(c(c(cc1C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCc1ccnn1C)C
• InChI: InChI=1S/C18H25N3O2/c1-12-8-13(2)18(11-23-15(4)22)14(3)17(12)10-19-9-16-6-7-20-21(16)5/h6-8,19H,9-11H2,1-5H3
• InChIKey: OXHNNHAINWNVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[(1-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2,4,6-trimethyl-3-({[(2-methylpyrazol-3-yl)methyl]amino}methyl)phenyl]methyl acetate
• 别名: 2,4,6-trimethyl-3-({[(1-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)benzyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18028256
• LogD (pH = 7.4): 1.9028864
• Log P: 2.8179688
• 摩尔折射率: 103.7905 cm^3
• 极化性: 35.271038 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.95
• LOG S: -2.16
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7