6-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 443241
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(c(nn(c1)C)C)C(Nc1ncc(C(=O)NCc2nc(on2)C(C)C)cc1)C
• Canonical SMILES: Cn1nc(c(c1)C(Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C19H25N7O2/c1-11(2)19-23-17(25-28-19)9-21-18(27)14-6-7-16(20-8-14)22-12(3)15-10-26(5)24-13(15)4/h6-8,10-12H,9H2,1-5H3,(H,20,22)(H,21,27)
• InChIKey: BAUBRLKJUFNSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[1-(1,3-dimethylpyrazol-4-yl)ethyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.206464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9110713
• LogD (pH = 7.4): 2.0241072
• Log P: 2.025765
• 摩尔折射率: 119.2913 cm^3
• 极化性: 39.051987 Å^3
• 极化表面积: 110.76 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: 2
• Log P: 1.64
• LOG S: -3.4
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7