2-(5-{[(dimethylcarbamoyl)amino]methyl}-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 648227
• 分子式: C13H16N6O3
• 平均质量: 304.30454
• 单一同位素质量: 304.1283884
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)CNC(=O)N(C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CNC(=O)N(C)C)c1ccncc1
• InChI: InChI=1S/C13H16N6O3/c1-18(2)13(22)15-7-10-16-12(9-3-5-14-6-4-9)17-19(10)8-11(20)21/h3-6H,7-8H2,1-2H3,(H,15,22)(H,20,21)
• InChIKey: RZBPDMXFCJEJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(dimethylcarbamoyl)amino]methyl}-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{[(dimethylcarbamoyl)amino]methyl}-3-(pyridin-4-yl)-1,2,4-triazol-1-yl)acetic acid
• 别名: [5-({[(dimethylamino)carbonyl]amino}methyl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8187463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.139513
• LogD (pH = 7.4): -3.6586516
• Log P: -0.6706029
• 摩尔折射率: 99.1886 cm^3
• 极化性: 29.627365 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.81
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5