(2S)-2-amino-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 339927
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(c2c(cn[nH]2)CC)CC1)N
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C21H27N5O/c1-2-14-13-24-25-20(14)15-7-9-26(10-8-15)21(27)18(22)11-16-12-23-19-6-4-3-5-17(16)19/h3-6,12-13,15,18,23H,2,7-11,22H2,1H3,(H,24,25)/t18-/m0/s1
• InChIKey: ZCTAIWFYCYYEAB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: (2S)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 15.224775
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.16015361
• LogD (pH = 7.4): 1.5343691
• Log P: 2.1921973
• 摩尔折射率: 107.8881 cm^3
• 极化性: 42.289867 Å^3
• 极化表面积: 90.8 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: 3
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.24
• 极化表面积: 90.8 Å^2
• 可自由旋转的化学键: 5