4-{5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 446822
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(c2nc(no2)CN2CCOCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H17N5O3/c22-12-3-1-11(2-4-12)13-9-14(19-18-13)16-17-15(20-24-16)10-21-5-7-23-8-6-21/h1-4,9,22H,5-8,10H2,(H,18,19)
• InChIKey: CPNKDGVIPDHWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}phenol
• 别名: 4-{5-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• 摩尔折射率: 99.2136 cm^3
• 极化性: 34.781395 Å^3
• 极化表面积: 100.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.983073
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.856666
• LogD (pH = 7.4): 1.8905084
• Log P: 1.9021356

Provided by Chembridge

• 极化表面积: 100.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 2
• Log P: 0.92
• LOG S: -0.78