(3S,4S)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 547779
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1C[C@@H]([C@H](C1)O)N1CCCCC1)C
• InChI: InChI=1S/C21H30N4O/c1-15-6-7-16(2)18(10-15)21-17(11-22-23-21)12-24-13-19(20(26)14-24)25-8-4-3-5-9-25/h6-7,10-11,19-20,26H,3-5,8-9,12-14H2,1-2H3,(H,22,23)/t19-,20-/m0/s1
• InChIKey: ZHXILHZWTXSGFM-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.009155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.040972237
• LogD (pH = 7.4): 1.481169
• Log P: 3.4056628
• 摩尔折射率: 106.9595 cm^3
• 极化性: 42.277626 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -2.85
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4