2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 574131
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1(nc(c(c1C)CC)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)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C20H35N5O2/c1-5-19-15(2)21-25(16(19)3)13-20(27)24-11-17(18(12-24)14-26)10-23-8-6-22(4)7-9-23/h17-18,26H,5-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: MGDDUSIHQMSLDX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-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-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(4-ethyl-3,5-dimethyl-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): -3.1855946
• LogD (pH = 7.4): -1.4346435
• Log P: -0.2902143
• 摩尔折射率: 119.9659 cm^3
• 极化性: 41.633114 Å^3
• 极化表面积: 64.84 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: 0.02
• LOG S: -3.28
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6