N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methylacetamide

• ChemBase编号: 682212
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1(CC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)[nH]c(=O)ccc1=O
• Canonical SMILES: CN(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C15H21N5O3/c1-15(2,3)11-7-10(16-17-11)8-19(4)14(23)9-20-13(22)6-5-12(21)18-20/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,21)
• InChIKey: FNKQZTHDIHMUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(3,6-dioxo-2H-pyridazin-1-yl)-N-methylacetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 10.020096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.007099246
• LogD (pH = 7.4): 0.006744466
• Log P: 0.0076731215
• 摩尔折射率: 85.7197 cm^3
• 极化性: 31.884075 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -0.31
• LOG S: -2.57
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5