N-(1-{1-[2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 331917
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2C(=O)Nc3c2cc(cc3)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1)cc(cc2)C
• InChI: InChI=1S/C23H27N5O3/c1-14-2-5-19-17(12-14)18(23(31)25-19)13-21(29)27-10-7-16(8-11-27)28-20(6-9-24-28)26-22(30)15-3-4-15/h2,5-6,9,12,15-16,18H,3-4,7-8,10-11,13H2,1H3,(H,25,31)(H,26,30)
• InChIKey: ZVUYVHLJPHJXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.769086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.23766
• LogD (pH = 7.4): 1.2377317
• Log P: 1.2377344
• 摩尔折射率: 129.0225 cm^3
• 极化性: 43.880375 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -6.21
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5