2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 844577
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H30N4O2/c1-4-6-14-19-22-25(21(27)24(19)5-2)15-20(26)23(3)18-13-9-11-16-10-7-8-12-17(16)18/h7-8,10,12,18H,4-6,9,11,13-15H2,1-3H3
• InChIKey: FBFBTQNHRKPTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.531196
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6656337
• LogD (pH = 7.4): 3.6656337
• Log P: 3.6656337
• 摩尔折射率: 106.0311 cm^3
• 极化性: 40.694637 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.72
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 7