[(6-methoxypyridin-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 748845
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H22N4O/c1-20(10-12-7-8-16(21-2)17-9-12)11-15-13-5-3-4-6-14(13)18-19-15/h7-9H,3-6,10-11H2,1-2H3,(H,18,19)
• InChIKey: XABDOBAPZBVZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxypyridin-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-(6-methoxypyridin-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3560896
• LogD (pH = 7.4): 2.400308
• Log P: 2.4602332
• 摩尔折射率: 84.512 cm^3
• 极化性: 31.876856 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: 2.74
• LOG S: -2.62
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5