N-[4-(butan-2-yl)phenyl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 508541
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Nc2ccc(cc2)C(CC)C)CC1)C
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-4-15(2)16-5-7-17(8-6-16)22-20(27)25-11-9-24(10-12-25)18-13-19(26)23(3)21-14-18/h5-8,13-15H,4,9-12H2,1-3H3,(H,22,27)
• InChIKey: HSNBBZRZCYEZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(butan-2-yl)phenyl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(1-methyl-6-oxopyridazin-4-yl)-N-[4-(sec-butyl)phenyl]piperazine-1-carboxamide
• 别名: N-(4-sec-butylphenyl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.2736163
• LogD (pH = 7.4): 2.2736168
• Log P: 2.273617
• 摩尔折射率: 108.7967 cm^3
• 极化性: 39.743366 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.705384
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.04
• LOG S: -3.64
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1