[(3R,4S)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 674490
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(cn(nc1C)c1ccccc1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C22H33N5O/c1-18-19(16-27(23-18)22-6-4-3-5-7-22)12-26-14-20(21(15-26)17-28)13-25-10-8-24(2)9-11-25/h3-7,16,20-21,28H,8-15,17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: IFLGKSXPNCJPST-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 115.4748 cm^3
• 极化性: 45.026756 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.646528
• LogD (pH = 7.4): -1.3484396
• Log P: 1.0331967

Provided by Chembridge

• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.33