methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})(oxan-4-ylmethyl)amine

• ChemBase编号: 665060
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CC1CCOCC1
• InChI: InChI=1S/C24H29N3O2/c1-26(16-19-12-14-28-15-13-19)17-21-18-27(2)25-24(21)20-8-10-23(11-9-20)29-22-6-4-3-5-7-22/h3-11,18-19H,12-17H2,1-2H3
• InChIKey: AQSKPJADHFIGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})(oxan-4-ylmethyl)amine
• IUPAC传统名: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})(oxan-4-ylmethyl)amine
• 别名: N-methyl-1-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8827518
• LogD (pH = 7.4): 2.061453
• Log P: 4.2976522
• 摩尔折射率: 127.8026 cm^3
• 极化性: 46.437817 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 4.24
• LOG S: -3.68
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7