{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine

• ChemBase编号: 546983
• 分子式: C17H24ClN3O
• 平均质量: 321.84496
• 单一同位素质量: 321.16079008
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H24ClN3O/c1-13(2)21(8-9-22-4)12-15-11-20(3)19-17(15)14-6-5-7-16(18)10-14/h5-7,10-11,13H,8-9,12H2,1-4H3
• InChIKey: GROZYMPXCFZXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49055845
• LogD (pH = 7.4): 2.0699883
• Log P: 3.7060304
• 摩尔折射率: 103.284 cm^3
• 极化性: 36.8228 Å^3
• 极化表面积: 30.29 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: 3.59
• LOG S: -2.86
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5