N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 779115
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H19N5O2/c1-11-10-12(2)19-17(24)15(11)16(23)18-8-5-9-22-14-7-4-3-6-13(14)20-21-22/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: UJOCWENNGJJDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77966
• LogD (pH = 7.4): 0.77957624
• Log P: 0.77966547
• 摩尔折射率: 103.1101 cm^3
• 极化性: 35.230606 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.34
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5