N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 839043
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c2ncc(C(=O)NC(Cn3cncc3)C(C)(C)C)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NC(C(C)(C)C)Cn1ccnc1
• InChI: InChI=1S/C17H21N7O/c1-17(2,3)14(9-23-7-6-18-10-23)22-16(25)13-4-5-15(19-8-13)24-11-20-21-12-24/h4-8,10-12,14H,9H2,1-3H3,(H,22,25)
• InChIKey: XSAUIDBLHUFIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.4894905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28419462
• LogD (pH = 7.4): 0.74897695
• Log P: 0.8160581
• 摩尔折射率: 106.1073 cm^3
• 极化性: 35.28233 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.16
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6