N-ethyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 829724
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2ccncc2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1nnn(n1)C)Cc1ccncc1
• InChI: InChI=1S/C17H18N6O/c1-3-23(12-13-8-10-18-11-9-13)17(24)15-6-4-14(5-7-15)16-19-21-22(2)20-16/h4-11H,3,12H2,1-2H3
• InChIKey: KGLJHAARMLRTDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1684117
• LogD (pH = 7.4): 2.277276
• Log P: 2.2789073
• 摩尔折射率: 114.7123 cm^3
• 极化性: 34.471016 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -0.98
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5