(3S,4S)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 578001
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H26FN5O/c1-23-5-7-25(8-6-23)17-12-24(13-18(17)26)11-15-10-21-22-19(15)14-3-2-4-16(20)9-14/h2-4,9-10,17-18,26H,5-8,11-13H2,1H3,(H,21,22)/t17-,18-/m0/s1
• InChIKey: HDJQSJKJESNGTM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.984511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2754045
• LogD (pH = 7.4): -0.041348565
• Log P: 1.5182755
• 摩尔折射率: 101.0016 cm^3
• 极化性: 39.88754 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -0.47
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4