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

• ChemBase编号: 602467
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c(nn(c1)C)c1ccccc1)CNCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: Cn1nc(c(c1)CNCc1cccnc1Oc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-27-17-20(22(26-27)18-9-4-2-5-10-18)16-24-15-19-11-8-14-25-23(19)28-21-12-6-3-7-13-21/h2-14,17,24H,15-16H2,1H3
• InChIKey: DPQUSYLSIRDAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: [(1-methyl-3-phenylpyrazol-4-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• 别名: 1-(1-methyl-3-phenyl-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): 1.9836475
• LogD (pH = 7.4): 3.710318
• Log P: 4.5940757
• 摩尔折射率: 121.9836 cm^3
• 极化性: 44.149956 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: 3.18
• LOG S: -5.15
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7