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

• ChemBase编号: 703444
• 分子式: C19H14FN5O2
• 平均质量: 363.3451632
• 单一同位素质量: 363.11315293
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCc1c(Oc3c(F)cccc3)nccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H14FN5O2/c20-14-5-1-2-6-17(14)27-19-13(4-3-9-21-19)11-22-18(26)12-7-8-15-16(10-12)24-25-23-15/h1-10H,11H2,(H,22,26)(H,23,24,25)
• InChIKey: VSSPPBJXBVJUTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.215044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1189744
• LogD (pH = 7.4): 3.0596032
• Log P: 3.1198459
• 摩尔折射率: 97.2596 cm^3
• 极化性: 37.13565 Å^3
• 极化表面积: 92.79 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: 2.69
• LOG S: -4.15
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5