2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide

• ChemBase编号: 357226
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(c1nnn[nH]1)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H20N8O2/c1-11(15-18-21-22-19-15)17-14(25)10-24-16(26)23(12(2)20-24)9-8-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3,(H,17,25)(H,18,19,21,22)
• InChIKey: RXYBQUJJOSXQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(1H-tetrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 4.0462947
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.82202256
• LogD (pH = 7.4): -1.1866015
• Log P: 0.41753843
• 摩尔折射率: 95.8242 cm^3
• 极化性: 35.199516 Å^3
• 极化表面积: 119.47 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: 6
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.01
• 极化表面积: 123.38 Å^2
• 可自由旋转的化学键: 7