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

• ChemBase编号: 626841
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(CC(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c([nH]nc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H31N5O2/c1-13-17(14(2)20-19-13)8-18(25)23-10-15(16(11-23)12-24)9-22-6-4-21(3)5-7-22/h15-16,24H,4-12H2,1-3H3,(H,19,20)/t15-,16-/m1/s1
• InChIKey: FSTIRAZOFBPZPL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.936814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.108427
• LogD (pH = 7.4): -2.3565567
• Log P: -1.2121154
• 摩尔折射率: 100.3307 cm^3
• 极化性: 38.030922 Å^3
• 极化表面积: 75.7 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: 2
• Log P: -1.25
• LOG S: -1.99
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5