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

• ChemBase编号: 358725
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2c(c[nH]n2)CN(Cc2nnc(o2)C)C)oc2c(c1)cccc2
• Canonical SMILES: Cc1nnc(o1)CN(Cc1c[nH]nc1c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C17H17N5O2/c1-11-19-20-16(23-11)10-22(2)9-13-8-18-21-17(13)15-7-12-5-3-4-6-14(12)24-15/h3-8H,9-10H2,1-2H3,(H,18,21)
• InChIKey: PXWALDOTDGAYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.621133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22813593
• LogD (pH = 7.4): 1.1858554
• Log P: 1.2331709
• 摩尔折射率: 91.0768 cm^3
• 极化性: 35.992023 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.86
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5