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

• ChemBase编号: 793789
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)c1ccc(c2nn(nn2)C)cc1)C)C
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C18H23N7O/c1-11-16(13(3)24(5)20-11)12(2)23(4)18(26)15-9-7-14(8-10-15)17-19-22-25(6)21-17/h7-10,12H,1-6H3
• InChIKey: SDSGOYYZBSXREW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.271373
• LogD (pH = 7.4): 2.2733393
• Log P: 2.2733645
• 摩尔折射率: 135.184 cm^3
• 极化性: 37.472225 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4