4-(5-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 599567
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C20H26N4O3/c25-15-7-5-14(6-8-15)16-13-17(22-21-16)20(27)24-11-9-23(10-12-24)18-3-1-2-4-19(18)26/h5-8,13,18-19,25-26H,1-4,9-12H2,(H,21,22)/t18-,19-/m0/s1
• InChIKey: PGTGEQCXAWFVIP-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-[5-({4-[(1S*,2S*)-2-hydroxycyclohexyl]-1-piperazinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.142342
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.22700498
• LogD (pH = 7.4): 1.4157745
• Log P: 1.638216
• 摩尔折射率: 103.6656 cm^3
• 极化性: 40.628864 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.62
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 3