(1S,2R)-2-({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)cyclohexan-1-ol

• ChemBase编号: 663609
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN([C@H]1[C@@H](O)CCCC1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN([C@@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C19H27N3O2/c1-21(17-6-3-4-7-18(17)23)13-15-8-9-19(24-2)16(12-15)14-22-11-5-10-20-22/h5,8-12,17-18,23H,3-4,6-7,13-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: DGERLRJBDRZYEV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)cyclohexan-1-ol
• IUPAC传统名: (1S,2R)-2-({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)cyclohexan-1-ol
• 别名: (1S*,2R*)-2-[[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl](methyl)amino]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70695317
• LogD (pH = 7.4): 0.6912985
• Log P: 2.6336715
• 摩尔折射率: 106.9556 cm^3
• 极化性: 37.153347 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6