4-(5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 708735
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C18H22N4O4/c23-14-3-1-13(2-4-14)15-9-16(21-20-15)17(24)22-6-8-26-18(11-22)10-19-5-7-25-12-18/h1-4,9,19,23H,5-8,10-12H2,(H,20,21)
• InChIKey: BMZFGLNKQCSDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-[5-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.280932
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6131067
• LogD (pH = 7.4): -1.1227486
• Log P: -0.11206499
• 摩尔折射率: 95.673 cm^3
• 极化性: 37.72558 Å^3
• 极化表面积: 99.71 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: 6
• 质子供体: 3
• Log P: -1.34
• LOG S: -1.4
• 极化表面积: 99.71 Å^2
• 可自由旋转的化学键: 2