[(2S,4R)-4-(dimethylamino)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 555727
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(ncc(c1)CN1C[C@@H](C[C@H]1CO)N(C)C)c1cc(ccc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cnn(c1)c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H26N4O/c1-14-5-4-6-16(7-14)22-11-15(9-19-22)10-21-12-17(20(2)3)8-18(21)13-23/h4-7,9,11,17-18,23H,8,10,12-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: KLPSGVKBLWPZPQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S,4R)-4-(dimethylamino)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.109132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5057743
• LogD (pH = 7.4): 0.03751472
• Log P: 1.8503939
• 摩尔折射率: 94.5518 cm^3
• 极化性: 36.861027 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: 2.22
• LOG S: -2.38
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5