(3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 431568
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1([nH]nc(c1)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O)C(C)(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H31N5O/c1-17(2,3)16-9-13(18-19-16)10-21-11-14(15(23)12-21)22-7-5-20(4)6-8-22/h9,14-15,23H,5-8,10-12H2,1-4H3,(H,18,19)/t14-,15-/m0/s1
• InChIKey: ICQRYKKPUQAJND-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.728236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6580422
• LogD (pH = 7.4): 0.007334536
• Log P: 0.8890271
• 摩尔折射率: 94.0422 cm^3
• 极化性: 36.576534 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: 0.01
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4