[(3R,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 716912
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: c1([nH]nc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)C(C)(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H37N5O/c1-5-23-6-8-24(9-7-23)11-16-12-25(13-17(16)15-26)14-18-10-19(22-21-18)20(2,3)4/h10,16-17,26H,5-9,11-15H2,1-4H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: JHZCLGAZLRTEHI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.901636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9856148
• LogD (pH = 7.4): -0.6769712
• Log P: 1.0235293
• 摩尔折射率: 108.9788 cm^3
• 极化性: 42.104855 Å^3
• 极化表面积: 58.63 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: 2
• Log P: 0.36
• LOG S: -1.15
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 7