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

• ChemBase编号: 373093
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(no1)c1ncccc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H24N6O/c1-12(2)24(10-15-13(3)21-23(5)14(15)4)11-17-20-18(22-25-17)16-8-6-7-9-19-16/h6-9,12H,10-11H2,1-5H3
• InChIKey: XFYDKUSPLRVKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1188608
• LogD (pH = 7.4): 2.453495
• Log P: 2.586788
• 摩尔折射率: 119.8506 cm^3
• 极化性: 37.24659 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.33
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5