(1-{[methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol

• ChemBase编号: 447648
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C23H27N3O2/c1-25(16-23(17-27)12-13-23)14-19-15-26(2)24-22(19)18-8-10-21(11-9-18)28-20-6-4-3-5-7-20/h3-11,15,27H,12-14,16-17H2,1-2H3
• InChIKey: DDDUNYBCZONJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol
• IUPAC传统名: (1-{[methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol
• 别名: {1-[(methyl{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]cyclopropyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6944552
• LogD (pH = 7.4): 2.3844461
• Log P: 3.7536724
• 摩尔折射率: 122.6239 cm^3
• 极化性: 44.516506 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 3.26
• LOG S: -3.73
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8