(3R)-1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 702652
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C21H29N3O/c1-23-13-19(14-24-12-11-20(25)15-24)21(22-23)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-10,13,16,20,25H,2-6,11-12,14-15H2,1H3/t20-/m1/s1
• InChIKey: RBLSJWJSHGPXIB-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7564526
• LogD (pH = 7.4): 2.4748473
• Log P: 3.7486675
• 摩尔折射率: 113.3188 cm^3
• 极化性: 40.75092 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.64
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4