N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 650279
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1[nH]c2c(c1CNC(=O)c1cc(=O)[nH]c(c1)C)CCCCC2
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H20N4O2/c1-10-7-11(8-15(21)18-10)16(22)17-9-14-12-5-3-2-4-6-13(12)19-20-14/h7-8H,2-6,9H2,1H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: IMRDLFXAWSNRGI-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-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966974
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.84165275
• LogD (pH = 7.4): 0.84166175
• Log P: 0.8417675
• 摩尔折射率: 86.475 cm^3
• 极化性: 31.41276 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: 1.09
• LOG S: -2.32
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 3