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

• ChemBase编号: 790168
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc(c(c(c1)OC)OC(=O)C)Cl)C(C)C
• Canonical SMILES: COc1cc(CN(C(C)C)Cc2c(C)nn(c2C)C)cc(c1OC(=O)C)Cl
• InChI: InChI=1S/C20H28ClN3O3/c1-12(2)24(11-17-13(3)22-23(6)14(17)4)10-16-8-18(21)20(27-15(5)25)19(9-16)26-7/h8-9,12H,10-11H2,1-7H3
• InChIKey: DKQAKTVKCVAPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenyl acetate
• IUPAC传统名: 2-chloro-4-({isopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-6-methoxyphenyl acetate
• 别名: 2-chloro-4-({isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methoxyphenyl acetate

理论计算性质

Provided by Chembridge

• LOG S: -3.44
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 2.78

JChem

• 摩尔折射率: 119.4257 cm^3
• 极化性: 41.59555 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78200024
• LogD (pH = 7.4): 2.5434194
• Log P: 3.2249246