[(6-methoxy-1H-indazol-3-yl)methyl](methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 605473
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H20N4O/c1-24(12-14-5-3-7-18-16(14)6-4-10-21-18)13-20-17-9-8-15(25-2)11-19(17)22-23-20/h3-11H,12-13H2,1-2H3,(H,22,23)
• InChIKey: YECILBPIAKTTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-1H-indazol-3-yl)methyl](methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: [(6-methoxy-1H-indazol-3-yl)methyl](methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-(6-methoxy-1H-indazol-3-yl)-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.373618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5579715
• LogD (pH = 7.4): 2.3253374
• Log P: 3.0436327
• 摩尔折射率: 99.0907 cm^3
• 极化性: 40.516273 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.48
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5