(3S,4S)-4-(dimethylamino)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 393491
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: n1(ncc(c1)CN1C[C@@H]([C@H](C1)O)N(C)C)C(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C13H24N4O/c1-10(2)17-7-11(5-14-17)6-16-8-12(15(3)4)13(18)9-16/h5,7,10,12-13,18H,6,8-9H2,1-4H3/t12-,13-/m0/s1
• InChIKey: WETLUFYYGBEPAT-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[(1-isopropylpyrazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.186006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8067567
• LogD (pH = 7.4): -1.1706612
• Log P: 0.39243734
• 摩尔折射率: 84.3543 cm^3
• 极化性: 28.409683 Å^3
• 极化表面积: 44.53 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: -0.64
• LOG S: 0.51
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4