2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 390390
• 分子式: C17H28ClN5O2
• 平均质量: 369.88952
• 单一同位素质量: 369.19315284
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C17H28ClN5O2/c1-13-16(18)10-23(19-13)11-17(25)22-8-14(15(9-22)12-24)7-21-5-3-20(2)4-6-21/h10,14-15,24H,3-9,11-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: FEJGQNOEKHXLSV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7370932
• LogD (pH = 7.4): -1.9881248
• Log P: -0.843721
• 摩尔折射率: 109.9788 cm^3
• 极化性: 38.204044 Å^3
• 极化表面积: 64.84 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: -0.49
• LOG S: -2.79
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5