6-(4-methoxyphenyl)-2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 505424
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(=O)[nH]c(cc1)c1ccc(cc1)OC)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N5O3/c1-28-16-4-2-13(3-5-16)18-7-6-17(20(27)23-18)19(26)22-11-14-10-15-12-21-8-9-25(15)24-14/h2-7,10,21H,8-9,11-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: WZMXRTYOZUEFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-(4-methoxyphenyl)-2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyridine-3-carboxamide
• 别名: 6-(4-methoxyphenyl)-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.1182165
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3931255
• LogD (pH = 7.4): -0.72552276
• Log P: -0.2982982
• 摩尔折射率: 117.1351 cm^3
• 极化性: 39.66536 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.63
• LOG S: -2.74
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 5