N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 514228
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(ncc(c1)CN(C(=O)c1n[nH]c(=O)cc1)C)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)c1ccc(=O)[nH]n1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C17H17N5O2/c1-12-5-3-4-6-15(12)22-11-13(9-18-22)10-21(2)17(24)14-7-8-16(23)20-19-14/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: AOPGBINJEYMTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6964245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6267635
• LogD (pH = 7.4): 1.6248797
• Log P: 1.626819
• 摩尔折射率: 91.8634 cm^3
• 极化性: 34.234573 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.21
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4