2-methyl-N-(1-methyl-3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 761962
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(cc(nn1C)C1=CCCN(C1)Cc1nc(on1)C)NC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1cc(nn1C)C1=CCCN(C1)Cc1noc(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)17(24)19-16-8-14(20-22(16)4)13-6-5-7-23(9-13)10-15-18-12(3)25-21-15/h6,8,11H,5,7,9-10H2,1-4H3,(H,19,24)
• InChIKey: SWNMRMDHPMOPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-methyl-3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2-methyl-N-(2-methyl-5-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}pyrazol-3-yl)propanamide
• 别名: 2-methyl-N-(1-methyl-3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.419494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5887333
• LogD (pH = 7.4): 1.9300133
• Log P: 1.9366788
• 摩尔折射率: 108.4989 cm^3
• 极化性: 35.64153 Å^3

Provided by Chembridge

• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.47