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

• ChemBase编号: 629255
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(ncc1)C)C(NCc1cc(c(c(c1)C)OC(=O)C)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C18H25N3O2/c1-6-16(17-7-8-20-21(17)5)19-11-15-9-12(2)18(13(3)10-15)23-14(4)22/h7-10,16,19H,6,11H2,1-5H3
• InChIKey: VZOQJGKBQWYFDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5110089
• LogD (pH = 7.4): 2.228342
• Log P: 3.1771302
• 摩尔折射率: 102.8571 cm^3
• 极化性: 35.33317 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: 1.97
• LOG S: -2.17
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7