2-(1H-indol-3-yl)-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 320791
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N4O/c1-14(2)19-12-20(24-23-19)15-7-9-25(10-8-15)21(26)11-16-13-22-18-6-4-3-5-17(16)18/h3-6,12-15,22H,7-11H2,1-2H3,(H,23,24)
• InChIKey: ZZIBPVFGWBHSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 3-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.715833
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.141685
• LogD (pH = 7.4): 3.1424685
• Log P: 3.1424785
• 摩尔折射率: 104.2881 cm^3
• 极化性: 40.762913 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.62
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4