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

• ChemBase编号: 792599
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(CCc2nc3c([nH]2)cccc3C)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)Cn1nnnc1C)CCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H25N7O/c1-4-28(13-12-20-23-19-7-5-6-15(2)21(19)24-20)22(30)18-10-8-17(9-11-18)14-29-16(3)25-26-27-29/h5-11H,4,12-14H2,1-3H3,(H,23,24)
• InChIKey: KUKBGITZEAAFBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.31486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3080304
• LogD (pH = 7.4): 2.6813288
• Log P: 2.6893818
• 摩尔折射率: 128.799 cm^3
• 极化性: 44.37508 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.12
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7