N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-{1H-pyrrolo[2,3-b]pyridin-1-yl}acetamide

• ChemBase编号: 365014
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)Cn1c2c(cc1)cccn2
• Canonical SMILES: O=C(Nc1cc(nn1C(C)C)C)Cn1ccc2c1nccc2
• InChI: InChI=1S/C16H19N5O/c1-11(2)21-14(9-12(3)19-21)18-15(22)10-20-8-6-13-5-4-7-17-16(13)20/h4-9,11H,10H2,1-3H3,(H,18,22)
• InChIKey: PCVBSUDLWVYSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-{1H-pyrrolo[2,3-b]pyridin-1-yl}acetamide
• IUPAC传统名: N-(2-isopropyl-5-methylpyrazol-3-yl)-2-{pyrrolo[2,3-b]pyridin-1-yl}acetamide
• 别名: N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.059946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7544726
• LogD (pH = 7.4): 1.7793344
• Log P: 1.779663
• 摩尔折射率: 96.1144 cm^3
• 极化性: 32.461994 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.53
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4