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

• ChemBase编号: 384187
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(n[nH]c2CCN(C(=O)C2(ON=C(C2)C)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-10-19(2,26-22-12)18(24)23-8-7-16-15(11-23)17(21-20-16)13-5-4-6-14(9-13)25-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,21)
• InChIKey: VDVJZUTWXOFFDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8233626
• LogD (pH = 7.4): 1.830337
• Log P: 1.8304268
• 摩尔折射率: 97.6228 cm^3
• 极化性: 38.340683 Å^3
• 极化表面积: 79.81 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: 2.62
• LOG S: -4.02
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 3