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

• ChemBase编号: 760551
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: n1(c2nc(C(=O)NCCc3nc4c([nH]3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H15N7O/c25-17(14-6-3-7-16(23-14)24-10-19-20-11-24)18-9-8-15-21-12-4-1-2-5-13(12)22-15/h1-7,10-11H,8-9H2,(H,18,25)(H,21,22)
• InChIKey: OJJCLMMUFVNMCI-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-2-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.805505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7070128
• LogD (pH = 7.4): 0.92997384
• Log P: 0.9338209
• 摩尔折射率: 103.5318 cm^3
• 极化性: 35.398083 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: 0.48
• LOG S: -2.04
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5