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

• ChemBase编号: 533598
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)CCn1nc(c(c1C)C)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H22N6O2/c1-12-13(2)21-24(14(12)3)10-7-17(25)23(4)11-16-20-18(22-26-16)15-5-8-19-9-6-15/h5-6,8-9H,7,10-11H2,1-4H3
• InChIKey: JJMHVLJBZZGNTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3981982
• LogD (pH = 7.4): 1.4014021
• Log P: 1.401443
• 摩尔折射率: 119.9533 cm^3
• 极化性: 36.947914 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.35
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6