6-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 647440
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2n[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c25-17-9-8-16(21-22-17)19(26)24-10-4-7-14(12-24)18-15(11-20-23-18)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14H,4,7,10,12H2,(H,20,23)(H,22,25)
• InChIKey: MFCOIMMJJWDRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.696421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4092182
• LogD (pH = 7.4): 1.407369
• Log P: 1.4093087
• 摩尔折射率: 99.3128 cm^3
• 极化性: 37.941856 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.61
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3