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

• ChemBase编号: 498574
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NC(c2cc(cc(c2)F)F)C)cc1
• Canonical SMILES: Fc1cc(cc(c1)F)C(NC(=O)c1ccc(cc1)Cn1nnnc1C)C
• InChI: InChI=1S/C18H17F2N5O/c1-11(15-7-16(19)9-17(20)8-15)21-18(26)14-5-3-13(4-6-14)10-25-12(2)22-23-24-25/h3-9,11H,10H2,1-2H3,(H,21,26)
• InChIKey: ASAZBFWDYQVMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.03265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7010171
• LogD (pH = 7.4): 2.7010179
• Log P: 2.7010179
• 摩尔折射率: 106.0272 cm^3
• 极化性: 34.04175 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: 2.13
• LOG S: -3.62
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5