N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 443464
• 分子式: C18H23FN8O
• 平均质量: 386.4266232
• 单一同位素质量: 386.19788562
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C18H23FN8O/c1-25(9-6-16-20-14-5-4-13(19)10-15(14)21-16)18(28)12-27-17(22-23-24-27)11-26-7-2-3-8-26/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,20,21)
• InChIKey: AUXLNLQNPAJHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.882208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7710487
• LogD (pH = 7.4): 0.31505147
• Log P: 0.35507765
• 摩尔折射率: 114.4114 cm^3
• 极化性: 39.415478 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.65
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7