3-(3-methoxyphenyl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 580468
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c(n[nH]c2CCN(C(=O)C2=C(OCCO2)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C19H21N3O4/c1-12-18(26-9-8-25-12)19(23)22-7-6-16-15(11-22)17(21-20-16)13-4-3-5-14(10-13)24-2/h3-5,10H,6-9,11H2,1-2H3,(H,20,21)
• InChIKey: LUINCHXVYRWIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3-methoxyphenyl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3-methoxyphenyl)-5-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.022631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82592344
• LogD (pH = 7.4): 0.82600445
• Log P: 0.8260056
• 摩尔折射率: 99.0295 cm^3
• 极化性: 38.0666 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.23
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 2