N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 743703
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCc1c(Oc3cnc(cc3)C)nccc1)c2
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H16N6O2/c1-12-4-6-15(11-21-12)27-19-14(3-2-8-20-19)10-22-18(26)13-5-7-16-17(9-13)24-25-23-16/h2-9,11H,10H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: QBSRBZNNEWLDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.21537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.75304
• LogD (pH = 7.4): 1.8285497
• Log P: 1.8908417
• 摩尔折射率: 99.4778 cm^3
• 极化性: 38.335938 Å^3
• 极化表面积: 105.68 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: 6
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.6
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 5