(1r,4r)-4-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol

• ChemBase编号: 351989
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CN[C@@H]1CC[C@H](CC1)O)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN[C@@H]1CC[C@H](CC1)O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-22-9-5-6-17(14-22)23-18(15-24-19-10-12-21(27)13-11-19)16-26(25-23)20-7-3-2-4-8-20/h2-9,14,16,19,21,24,27H,10-13,15H2,1H3/t19-,21-
• InChIKey: MRPUVECAIZKBFV-XUTJKUGGSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• 别名: trans-4-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7161199
• LogD (pH = 7.4): 1.7127938
• Log P: 3.9053695
• 摩尔折射率: 111.5788 cm^3
• 极化性: 45.24372 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.73
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5