{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 768884
• 分子式: C22H19ClN4O2
• 平均质量: 406.86486
• 单一同位素质量: 406.11965355
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1n[nH]cc1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl)Cc1n[nH]cc1
• InChI: InChI=1S/C22H19ClN4O2/c1-27(12-18-6-7-24-26-18)11-16-8-15-9-20-21(29-13-28-20)10-19(15)25-22(16)14-2-4-17(23)5-3-14/h2-10H,11-13H2,1H3,(H,24,26)
• InChIKey: SUKQTYOUPHUMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4970496
• LogD (pH = 7.4): 4.1147904
• Log P: 4.44278
• 摩尔折射率: 111.6357 cm^3
• 极化性: 45.675243 Å^3
• 极化表面积: 63.27 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: 1
• Log P: 4.4
• LOG S: -4.92
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5