N-[(2-chloro-4-fluorophenyl)methyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide

• ChemBase编号: 737583
• 分子式: C17H15ClFN5O
• 平均质量: 359.7853032
• 单一同位素质量: 359.09491603
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCc2c(cc(cc2)F)Cl)cc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CNC(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C17H15ClFN5O/c1-11-21-22-23-24(11)10-12-2-4-13(5-3-12)17(25)20-9-14-6-7-15(19)8-16(14)18/h2-8H,9-10H2,1H3,(H,20,25)
• InChIKey: QMMPZKGKGQABBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-4-fluorophenyl)methyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[(2-chloro-4-fluorophenyl)methyl]-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• 别名: N-(2-chloro-4-fluorobenzyl)-4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.941467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.745785
• LogD (pH = 7.4): 2.7457857
• Log P: 2.7457857
• 摩尔折射率: 106.1968 cm^3
• 极化性: 34.400833 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.4
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5