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

• ChemBase编号: 561348
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc(c(c(c1)C)OC(=O)C)C)C(C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H31N3O2/c1-13(2)24(12-20-16(5)22-23(8)17(20)6)11-19-9-14(3)21(15(4)10-19)26-18(7)25/h9-10,13H,11-12H2,1-8H3
• InChIKey: SBTRUANYDFRHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenyl acetate
• IUPAC传统名: 4-({isopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({isopropyl[(1,3,5-trimethyl-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): 0.92456853
• LogD (pH = 7.4): 2.6749797
• Log P: 3.805394
• 摩尔折射率: 118.2401 cm^3
• 极化性: 40.70063 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: 3.48
• LOG S: -3.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7