4-{5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 546127
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H23N5O4/c25-15-3-1-14(2-4-15)16-13-17(21-20-16)18(26)22-5-7-23(8-6-22)19(27)24-9-11-28-12-10-24/h1-4,13,25H,5-12H2,(H,20,21)
• InChIKey: CWOUCUXXJMWVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-(5-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.134277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19413285
• LogD (pH = 7.4): 0.18641321
• Log P: 0.19425379
• 摩尔折射率: 103.1057 cm^3
• 极化性: 39.71402 Å^3
• 极化表面积: 102.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.61
• 极化表面积: 102.0 Å^2
• 可自由旋转的化学键: 2