N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide

• ChemBase编号: 792052
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(c(cnn1CCCC)C)NC(=O)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: Cc1cnn(c1NC(=O)Cn1[nH]c(=O)ccc1=O)CCCC
• InChI: InChI=1S/C14H19N5O3/c1-3-4-7-18-14(10(2)8-15-18)16-12(21)9-19-13(22)6-5-11(20)17-19/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,21)(H,17,20)
• InChIKey: JKEGMTKKZMCHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-(3,6-dioxo-2H-pyridazin-1-yl)acetamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.205327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27639976
• LogD (pH = 7.4): 0.27586734
• Log P: 0.27647215
• 摩尔折射率: 92.9815 cm^3
• 极化性: 29.976818 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.11
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 6