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

• ChemBase编号: 566806
• 分子式: C16H13ClFN5O
• 平均质量: 345.7587232
• 单一同位素质量: 345.07926596
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCc2cc(c(cc2)F)Cl)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H13ClFN5O/c1-23-21-15(20-22-23)11-3-5-12(6-4-11)16(24)19-9-10-2-7-14(18)13(17)8-10/h2-8H,9H2,1H3,(H,19,24)
• InChIKey: AVCHYDMGAYHGIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.215149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6384623
• LogD (pH = 7.4): 3.6384623
• Log P: 3.6384623
• 摩尔折射率: 112.2451 cm^3
• 极化性: 33.309864 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4