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

• ChemBase编号: 761386
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: N1(C(=O)CCCn2nc(cc2C)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H35N5O2/c1-16-11-17(2)25(21-16)6-4-5-20(27)24-13-18(19(14-24)15-26)12-23-9-7-22(3)8-10-23/h11,18-19,26H,4-10,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: QILIQHZUSZQKNP-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
• 别名: {(3R*,4R*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.618825
• LogD (pH = 7.4): -1.8669714
• Log P: -0.7225304
• 摩尔折射率: 119.7781 cm^3
• 极化性: 41.711086 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.76
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7