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

• ChemBase编号: 520907
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C14H20N4O2/c19-12-6-3-8-18(12)9-7-15-14(20)13-10-4-1-2-5-11(10)16-17-13/h1-9H2,(H,15,20)(H,16,17)
• InChIKey: UZKVQKBFTLQRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxopyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(2-oxopyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(2-oxo-1-pyrrolidinyl)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): 0.070353
• LogD (pH = 7.4): 0.070419304
• Log P: 0.070459284
• 摩尔折射率: 75.842 cm^3
• 极化性: 28.03859 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: 1.26
• LOG S: -2.57
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4