N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 508870
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(C(=O)NCCCn2nnc3c2cccc3)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H16N6O2/c1-20-14(22)8-7-12(18-20)15(23)16-9-4-10-21-13-6-3-2-5-11(13)17-19-21/h2-3,5-8H,4,9-10H2,1H3,(H,16,23)
• InChIKey: YEQCDTJROIPGQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.759102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6164949
• LogD (pH = 7.4): 0.616499
• Log P: 0.61649907
• 摩尔折射率: 96.0184 cm^3
• 极化性: 32.529385 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.72
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5