N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 439504
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)NCc2n[nH]c3c2CCCCC3)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H18N4O2/c20-14-7-6-10(8-16-14)15(21)17-9-13-11-4-2-1-3-5-12(11)18-19-13/h6-8H,1-5,9H2,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: ZDJKYYPTNIDEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587983
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6395783
• LogD (pH = 7.4): 0.6394438
• Log P: 0.63969475
• 摩尔折射率: 80.6559 cm^3
• 极化性: 29.577503 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 0.5
• LOG S: -1.72
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 3