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

• ChemBase编号: 524592
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1CCC(=O)N(Cc1cn(nc1)C(C)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)C(C)C)C)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H22N6O2/c1-13(2)24-12-14(10-20-24)11-23(3)17(25)5-4-16-21-18(22-26-16)15-6-8-19-9-7-15/h6-10,12-13H,4-5,11H2,1-3H3
• InChIKey: PTOAFRIYVZRIJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4259291
• LogD (pH = 7.4): 1.4265478
• Log P: 1.4265556
• 摩尔折射率: 119.5613 cm^3
• 极化性: 37.09782 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.61
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7