methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 582067
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1n(cc(c1)CCN(Cc1cc(OCc2ncccc2)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(c1)OCc1ccccn1)CCc1cnn(c1)C
• InChI: InChI=1S/C20H24N4O/c1-23(11-9-18-13-22-24(2)15-18)14-17-6-5-8-20(12-17)25-16-19-7-3-4-10-21-19/h3-8,10,12-13,15H,9,11,14,16H2,1-2H3
• InChIKey: NXRZIMIFFIBXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[3-(pyridin-2-ylmethoxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4180968
• LogD (pH = 7.4): 1.1871443
• Log P: 2.7862382
• 摩尔折射率: 111.2684 cm^3
• 极化性: 38.52181 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -1.15
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8