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

• ChemBase编号: 700632
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NC1CC(=O)N(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H24N4O2/c26-19-11-15(12-25(19)16-9-13-5-1-2-6-14(13)10-16)22-21(27)20-17-7-3-4-8-18(17)23-24-20/h1-2,5-6,15-16H,3-4,7-12H2,(H,22,27)(H,23,24)
• InChIKey: SVJXQIRLWRQACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.041876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3103778
• LogD (pH = 7.4): 2.310381
• Log P: 2.310382
• 摩尔折射率: 103.3104 cm^3
• 极化性: 38.703373 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.65
• LOG S: -3.27
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3