N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 526421
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H19N5O2/c1-11-4-3-5-13(8-11)10-22-15(9-12(2)21-22)18-17(24)14-6-7-16(23)20-19-14/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: RWXMKWCLJPOBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.610494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8574802
• LogD (pH = 7.4): 1.8579817
• Log P: 1.8580122
• 摩尔折射率: 101.8416 cm^3
• 极化性: 33.65371 Å^3
• 极化表面积: 88.38 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: 2
• Log P: 1.82
• LOG S: -3.12
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4