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

• ChemBase编号: 696541
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1cnn(c1)CCCNC(=O)Nc1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)N(C)C)NCCCn1cncn1
• InChI: InChI=1S/C16H22N6O2/c1-21(2)15(23)10-13-6-3-4-7-14(13)20-16(24)18-8-5-9-22-12-17-11-19-22/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H2,18,20,24)
• InChIKey: DJTHMRMXXKBMHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.189121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.017979428
• LogD (pH = 7.4): -0.017738206
• Log P: -0.01773445
• 摩尔折射率: 104.4495 cm^3
• 极化性: 34.151455 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: -0.7
• LOG S: -2.32
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7