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

• ChemBase编号: 339582
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H25N7O2/c1-22(2)14-8-17(26)24(20-9-14)11-16(25)18-10-15-21-19-12-23(15)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,18,25)
• InChIKey: KVGFDWLGPCKJPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.961022
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7614043
• LogD (pH = 7.4): -0.7612948
• Log P: -0.76129234
• 摩尔折射率: 100.3768 cm^3
• 极化性: 36.45283 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.73
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6