N-[(2,6-difluoro-3-methylphenyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 366332
• 分子式: C16H20F2N6O
• 平均质量: 350.3664064
• 单一同位素质量: 350.16666573
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C16H20F2N6O/c1-11-4-5-13(17)12(16(11)18)8-19-15(25)10-24-14(20-21-22-24)9-23-6-2-3-7-23/h4-5H,2-3,6-10H2,1H3,(H,19,25)
• InChIKey: HLENITSQXKZIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.79345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29500684
• LogD (pH = 7.4): 1.1549771
• Log P: 1.1910875
• 摩尔折射率: 101.8354 cm^3
• 极化性: 32.96344 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6