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

• ChemBase编号: 601356
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: n1(c2ncc(C(=O)NCCc3nc4c([nH]3)cccc4)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H15N7O/c25-17(12-5-6-16(19-9-12)24-10-20-21-11-24)18-8-7-15-22-13-3-1-2-4-14(13)23-15/h1-6,9-11H,7-8H2,(H,18,25)(H,22,23)
• InChIKey: YSOVHZJESUPFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.804724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3208463
• LogD (pH = 7.4): 0.5441195
• Log P: 0.5479706
• 摩尔折射率: 103.9038 cm^3
• 极化性: 35.39283 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.23
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5