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

• ChemBase编号: 658369
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(ncc(c1)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O)c1ccc(cc1)C(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cnn(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H33N5O/c1-17(2)19-4-6-20(7-5-19)27-14-18(12-23-27)13-25-15-21(22(28)16-25)26-10-8-24(3)9-11-26/h4-7,12,14,17,21-22,28H,8-11,13,15-16H2,1-3H3/t21-,22-/m0/s1
• InChIKey: USXJODQWLHGVPB-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0254686
• LogD (pH = 7.4): 1.1612502
• Log P: 2.3691416
• 摩尔折射率: 114.8861 cm^3
• 极化性: 45.026085 Å^3
• 极化表面积: 47.77 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.68
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5