N,1-dimethyl-6-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 526003
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C18H19N5O2/c1-12(15-11-16(20-19-15)13-7-5-4-6-8-13)22(2)18(25)14-9-10-17(24)23(3)21-14/h4-12H,1-3H3,(H,19,20)
• InChIKey: FQPOFAQJHVVCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-6-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyridazine-3-carboxamide
• 别名: N,1-dimethyl-6-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7728583
• LogD (pH = 7.4): 1.7728654
• Log P: 1.7729019
• 摩尔折射率: 96.03 cm^3
• 极化性: 36.819 Å^3
• 极化表面积: 81.66 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: 0.52
• LOG S: -2.1
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4