[(3R,4S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 514973
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H37N5O/c1-5-22-7-9-23(10-8-22)11-18-12-24(13-19(18)15-26)14-20-16(3)21-25(6-2)17(20)4/h18-19,26H,5-15H2,1-4H3/t18-,19-/m1/s1
• InChIKey: CUCBGFUDPFRFHW-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.7039976
• LogD (pH = 7.4): -2.4702566
• Log P: 0.2884155
• 摩尔折射率: 120.6634 cm^3
• 极化性: 41.94299 Å^3
• 极化表面积: 47.77 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: -0.03
• LOG S: -0.82
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7