[(2S,4R)-4-(dimethylamino)-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 772709
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: N1(Cc2c(n3nccc3)ccc(c2)F)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cc(F)ccc1n1cccn1)N(C)C
• InChI: InChI=1S/C17H23FN4O/c1-20(2)15-9-16(12-23)21(11-15)10-13-8-14(18)4-5-17(13)22-7-3-6-19-22/h3-8,15-16,23H,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UNLIWPDZGJILDW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.109133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8803203
• LogD (pH = 7.4): -0.33657017
• Log P: 1.4796745
• 摩尔折射率: 89.727 cm^3
• 极化性: 34.72701 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.95
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5