N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 778189
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC(c1ccccc1)O)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)CC(c1ccccc1)O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C20H25N3O3/c1-22-19(25)13-12-17(21-22)20(26)23(16-10-6-3-7-11-16)14-18(24)15-8-4-2-5-9-15/h2,4-5,8-9,12-13,16,18,24H,3,6-7,10-11,14H2,1H3
• InChIKey: AQYBTLHWHFHZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4201906
• LogD (pH = 7.4): 2.4201908
• Log P: 2.4201908
• 摩尔折射率: 100.3339 cm^3
• 极化性: 38.17674 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 1.66
• LOG S: -3.21
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5