5-chloro-N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 674664
• 分子式: C14H11ClN6O2
• 平均质量: 330.72914
• 单一同位素质量: 330.0632013
• SMILES: n1(nnnc1)c1c(NC(=O)c2ncc(cc2)Cl)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1ccc(cn1)Cl)n1cnnn1
• InChI: InChI=1S/C14H11ClN6O2/c1-23-10-3-5-13(21-8-17-19-20-21)12(6-10)18-14(22)11-4-2-9(15)7-16-11/h2-8H,1H3,(H,18,22)
• InChIKey: BAWQDTSUKATOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]pyridine-2-carboxamide
• 别名: 5-chloro-N-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.260598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7171054
• LogD (pH = 7.4): 1.7170494
• Log P: 1.7171062
• 摩尔折射率: 87.2655 cm^3
• 极化性: 31.85519 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.58
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4