4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 652467
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-13-7-16(8-14(2)19(13)24-15(3)23)11-22(18-5-6-18)12-17-9-20-21(4)10-17/h7-10,18H,5-6,11-12H2,1-4H3
• InChIKey: MHUBPHJPEWPRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81052697
• LogD (pH = 7.4): 2.5579956
• Log P: 3.166644
• 摩尔折射率: 106.5427 cm^3
• 极化性: 36.445576 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.56
• LOG S: -2.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7