3-methyl-1-(4-{5-[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}phenyl)-1H-pyrazol-5-amine

• ChemBase编号: 627184
• 分子式: C20H17N7O2
• 平均质量: 387.39468
• 单一同位素质量: 387.14437282
• SMILES: n1c(c2cc(n[nH]2)c2oc(cc2)C)onc1c1ccc(n2c(cc(n2)C)N)cc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)c1onc(n1)c1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C20H17N7O2/c1-11-9-18(21)27(25-11)14-6-4-13(5-7-14)19-22-20(29-26-19)16-10-15(23-24-16)17-8-3-12(2)28-17/h3-10H,21H2,1-2H3,(H,23,24)
• InChIKey: MOINAMXTCWECMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-{5-[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}phenyl)-1H-pyrazol-5-amine
• IUPAC传统名: 5-methyl-2-(4-{5-[5-(5-methylfuran-2-yl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}phenyl)pyrazol-3-amine
• 别名: 3-methyl-1-(4-{5-[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}phenyl)-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.405236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0162435
• LogD (pH = 7.4): 2.9887025
• Log P: 3.0285685
• 摩尔折射率: 129.9634 cm^3
• 极化性: 42.37563 Å^3
• 极化表面积: 124.58 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: 6
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.98
• 极化表面积: 124.58 Å^2
• 可自由旋转的化学键: 4