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

• ChemBase编号: 535648
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1n(cc(c1)CNCc1c(Oc2c(C)cccc2)nccc1)C
• Canonical SMILES: Cn1ncc(c1)CNCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H20N4O/c1-14-6-3-4-8-17(14)23-18-16(7-5-9-20-18)12-19-10-15-11-21-22(2)13-15/h3-9,11,13,19H,10,12H2,1-2H3
• InChIKey: AQZPYQRSHYVKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(2-methylphenoxy)-3-pyridinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8012613
• LogD (pH = 7.4): 2.5150113
• Log P: 3.0744214
• 摩尔折射率: 102.2606 cm^3
• 极化性: 34.897675 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.78
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6