[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine

• ChemBase编号: 430104
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1n(cc(c1)CNCc1c(Oc2ccccc2)nccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-2-22-14-15(12-21-22)11-19-13-16-7-6-10-20-18(16)23-17-8-4-3-5-9-17/h3-10,12,14,19H,2,11,13H2,1H3
• InChIKey: YULLLJCPNYRTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-[(2-phenoxy-3-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6462989
• LogD (pH = 7.4): 2.3597395
• Log P: 2.917808
• 摩尔折射率: 101.968 cm^3
• 极化性: 34.974888 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.97
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6