N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 723862
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)Nc1nnn(c1)CC
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C16H24N8O2/c1-3-23-11-14(19-20-23)18-15(25)12-24-16(26)9-13(10-17-24)22-6-4-5-21(2)7-8-22/h9-11H,3-8,12H2,1-2H3,(H,18,25)
• InChIKey: PIGSVDZALQFIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-1,2,3-triazol-4-yl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.780684
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7097976
• LogD (pH = 7.4): -2.0604062
• Log P: -0.58005935
• 摩尔折射率: 112.1517 cm^3
• 极化性: 36.14471 Å^3
• 极化表面积: 98.96 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: 1
• Log P: -2.22
• LOG S: -1.25
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 5