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

• ChemBase编号: 601421
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1n[nH]cc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)C)Cc1n[nH]cc1
• InChI: InChI=1S/C23H22N4O2/c1-15-4-3-5-16(8-15)23-18(12-27(2)13-19-6-7-24-26-19)9-17-10-21-22(29-14-28-21)11-20(17)25-23/h3-11H,12-14H2,1-2H3,(H,24,26)
• InChIKey: KFLLURQMMQGVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})(1H-pyrazol-3-ylmethyl)amine
• 别名: N-methyl-1-[6-(3-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-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): 2.4062972
• LogD (pH = 7.4): 4.0240984
• Log P: 4.3521566
• 摩尔折射率: 111.8721 cm^3
• 极化性: 45.624916 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: 4.29
• LOG S: -4.67
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5