N-methyl-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 696585
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Cc1ccc(n2nnnc2C)cc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H22N8O/c1-12(2)24-11-18-20-16(24)10-23(4)17(26)9-14-5-7-15(8-6-14)25-13(3)19-21-22-25/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: CBTHCCJWNZDYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12755702
• LogD (pH = 7.4): 0.1276682
• Log P: 0.12766962
• 摩尔折射率: 101.5315 cm^3
• 极化性: 36.9845 Å^3
• 极化表面积: 94.62 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: 0
• Log P: 0.44
• LOG S: -2.16
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6