N-[2-(2-oxopiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 611239
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H22N4O2/c20-13-7-3-4-9-19(13)10-8-16-15(21)14-11-5-1-2-6-12(11)17-18-14/h1-10H2,(H,16,21)(H,17,18)
• InChIKey: LAMJLJZBXWSROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxopiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(2-oxopiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(2-oxo-1-piperidinyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.439911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51492167
• LogD (pH = 7.4): 0.51498795
• Log P: 0.51502794
• 摩尔折射率: 80.443 cm^3
• 极化性: 29.870098 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.03
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4