6-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 598665
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(n[nH]c2CCN(C(=O)C2=NNC(=O)CC2)C1)COc1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-17-7-6-15(20-22-17)18(25)23-9-8-14-13(10-23)16(21-19-14)11-26-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,19,21)(H,22,24)
• InChIKey: YXBPMKRSLIYSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[3-(phenoxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-

理论计算性质

JChem

• Acid pKa: 11.542712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5858063
• LogD (pH = 7.4): 0.5857946
• Log P: 0.5858231
• 摩尔折射率: 94.929 cm^3
• 极化性: 35.70825 Å^3
• 极化表面积: 99.68 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: 1.51
• LOG S: -3.07
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4