N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 681893
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1cc(nc(c1)C)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C16H23N5O2/c1-11-8-14(9-12(2)18-11)16(22)19-13(3)15-20-17-10-21(15)6-5-7-23-4/h8-10,13H,5-7H2,1-4H3,(H,19,22)
• InChIKey: BTYQEOMYQKKRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2,6-dimethylpyridine-4-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.3411665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46023056
• LogD (pH = 7.4): -0.38428912
• Log P: -0.3832275
• 摩尔折射率: 89.4693 cm^3
• 极化性: 33.01248 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.86
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7