N,N-dimethyl-2-[2-({[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 672889
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(ncnn1C)C(NC(=O)Nc1c(CC(=O)N(C)C)cccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccccc1CC(=O)N(C)C)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)10-16(18-20-12-21-25(18)5)23-19(27)22-15-9-7-6-8-14(15)11-17(26)24(3)4/h6-9,12-13,16H,10-11H2,1-5H3,(H2,22,23,27)
• InChIKey: BVLJTYRDXOBHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-({[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[2-({[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl}amino)phenyl]acetamide
• 别名: N,N-dimethyl-2-{2-[({[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.121523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7410579
• LogD (pH = 7.4): 1.7410976
• Log P: 1.7410989
• 摩尔折射率: 117.6022 cm^3
• 极化性: 39.578167 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.71
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7