(3S,4S)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 407203
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C21H31N5O/c1-16-11-17(2)18(19(12-16)26-6-4-5-22-26)13-24-14-20(21(27)15-24)25-9-7-23(3)8-10-25/h4-6,11-12,20-21,27H,7-10,13-15H2,1-3H3/t20-,21-/m0/s1
• InChIKey: IZQSKFRMPXDLGK-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0409746
• LogD (pH = 7.4): 0.102093674
• Log P: 2.1509752
• 摩尔折射率: 110.7777 cm^3
• 极化性: 43.105816 Å^3
• 极化表面积: 47.77 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: 1
• Log P: 0.39
• LOG S: -1.22
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4