2-(2-methyl-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 842368
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O/c1-13-16(15-6-2-3-7-18(15)21-13)11-19(24)23-10-4-5-14(12-23)17-8-9-20-22-17/h2-3,6-9,14,21H,4-5,10-12H2,1H3,(H,20,22)
• InChIKey: VALLWEWCAYHBAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548043
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0085447
• LogD (pH = 7.4): 2.008702
• Log P: 2.0087042
• 摩尔折射率: 95.5461 cm^3
• 极化性: 37.074295 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.67
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3