N-(1-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 358782
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N5O2/c29-22(8-7-17-15-24-20-4-2-1-3-19(17)20)27-13-10-18(11-14-27)28-21(9-12-25-28)26-23(30)16-5-6-16/h1-4,9,12,15-16,18,24H,5-8,10-11,13-14H2,(H,26,30)
• InChIKey: HIGCBIZXGFEMQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.440592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1392
• LogD (pH = 7.4): 2.1392732
• Log P: 2.1392744
• 摩尔折射率: 126.6086 cm^3
• 极化性: 44.97729 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -6.43
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6