2-methyl-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: 759407
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(n[nH]c2CCN(C(=O)C2=NN(C(=O)CC2)C)C1)COc1ccccc1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-23-18(25)8-7-16(22-23)19(26)24-10-9-15-14(11-24)17(21-20-15)12-27-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,20,21)
• InChIKey: FZEXOGWTBPUGCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.231482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80948263
• LogD (pH = 7.4): 0.8094927
• Log P: 0.80949914
• 摩尔折射率: 99.8257 cm^3
• 极化性: 37.54154 Å^3
• 极化表面积: 90.89 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: 1
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 4