N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 635765
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: N1=C(C(=O)NCc2c(n3cncc3)nccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C14H14N6O2/c21-12-4-3-11(18-19-12)14(22)17-8-10-2-1-5-16-13(10)20-7-6-15-9-20/h1-2,5-7,9H,3-4,8H2,(H,17,22)(H,19,21)
• InChIKey: ZOEOGTRVBDTYMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.635187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63256866
• LogD (pH = 7.4): -0.20544201
• Log P: -0.18154928
• 摩尔折射率: 88.5988 cm^3
• 极化性: 29.373444 Å^3
• 极化表面积: 101.27 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: 5
• 质子供体: 2
• Log P: -2.23
• LOG S: -0.78
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 4