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

• ChemBase编号: 735748
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H33N5O/c1-24-8-10-26(11-9-24)13-19-14-27(16-21(19)17-28)15-20-12-25(2)23-22(20)18-6-4-3-5-7-18/h3-7,12,19,21,28H,8-11,13-17H2,1-2H3/t19-,21-/m1/s1
• InChIKey: KTIWNYUULUJHTK-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6146708
• LogD (pH = 7.4): -1.5624639
• Log P: 1.2769438
• 摩尔折射率: 126.1892 cm^3
• 极化性: 45.722225 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -0.9
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6