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

• ChemBase编号: 486836
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(n(ncc1)C)C(NCc1c(c(c(cc1C)C)COC(=O)C)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NCc1c(C)cc(c(c1C)COC(=O)C)C
• InChI: InChI=1S/C20H29N3O2/c1-7-19(20-8-9-22-23(20)6)21-11-17-13(2)10-14(3)18(15(17)4)12-25-16(5)24/h8-10,19,21H,7,11-12H2,1-6H3
• InChIKey: QKQLMLPCKUICDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2,4,6-trimethyl-3-({[1-(2-methylpyrazol-3-yl)propyl]amino}methyl)phenyl]methyl acetate
• 别名: 2,4,6-trimethyl-3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]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): 0.9482789
• LogD (pH = 7.4): 2.619739
• Log P: 3.7570662
• 摩尔折射率: 112.7333 cm^3
• 极化性: 38.955616 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.08
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8