2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase编号: 543644
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H23N7O2/c1-21(2)12-8-16(25)23(18-9-12)11-15(24)17-10-14-20-19-13-6-4-3-5-7-22(13)14/h8-9H,3-7,10-11H2,1-2H3,(H,17,24)
• InChIKey: VRJORQCKWYLYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.321741
• LogD (pH = 7.4): -1.3213638
• Log P: -1.3213578
• 摩尔折射率: 95.9006 cm^3
• 极化性: 34.54817 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.923331
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -2.27
• LOG S: -1.09
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5