{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 664235
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)Cl)C)CC1COCCO1
• InChI: InChI=1S/C17H22ClN3O2/c1-20(11-16-12-22-6-7-23-16)9-14-10-21(2)19-17(14)13-4-3-5-15(18)8-13/h3-5,8,10,16H,6-7,9,11-12H2,1-2H3
• InChIKey: FMAWQIKCFCGZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08413685
• LogD (pH = 7.4): 1.8573018
• Log P: 2.773914
• 摩尔折射率: 102.8613 cm^3
• 极化性: 36.775345 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.51
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5