3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 457454
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C20H26N4O2/c1-3-13-11-21-23-19(13)14-7-9-24(10-8-14)20(26)17-12(2)22-15-5-4-6-16(25)18(15)17/h11,14,22H,3-10H2,1-2H3,(H,21,23)
• InChIKey: HIRUABPFWKCEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.90453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9979289
• LogD (pH = 7.4): 1.9980532
• Log P: 1.9980668
• 摩尔折射率: 103.2082 cm^3
• 极化性: 37.827003 Å^3
• 极化表面积: 81.85 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: 0.91
• LOG S: -2.56
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3