3-(1H-1,2,3-benzotriazol-1-yl)-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 510296
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CCn1nnc2c1cccc2
• Canonical SMILES: O=C(Nn1c(C)cc(cc1=O)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C16H17N5O2/c1-11-9-12(2)21(16(23)10-11)18-15(22)7-8-20-14-6-4-3-5-13(14)17-19-20/h3-6,9-10H,7-8H2,1-2H3,(H,18,22)
• InChIKey: FBGVQIZPRDGEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-N-(2,4-dimethyl-6-oxopyridin-1-yl)propanamide
• 别名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.007965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2361305
• LogD (pH = 7.4): 1.2351989
• Log P: 1.2361466
• 摩尔折射率: 98.4267 cm^3
• 极化性: 33.390102 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.69
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4