N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 485709
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(n[nH]c2)CCN(C(=O)Nc2cc3C(=O)CC(Oc3cc2)(CC)C)C1
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H22N4O3/c1-3-19(2)9-16(24)14-8-13(4-5-17(14)26-19)21-18(25)23-7-6-15-12(11-23)10-20-22-15/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,20,22)(H,21,25)
• InChIKey: KVBLWNYJASDCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: N-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.330353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9810697
• LogD (pH = 7.4): 1.9811227
• Log P: 1.9811239
• 摩尔折射率: 99.0102 cm^3
• 极化性: 36.770306 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.07
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 2