3-(3,5-dimethyl-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 746278
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C16H19N5O/c1-10-15(11(2)21(19-10)9-6-14(17)22)12-4-7-18-16-13(12)5-8-20(16)3/h4-5,7-8H,6,9H2,1-3H3,(H2,17,22)
• InChIKey: AGPFTZSUCKGIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: 3-(3,5-dimethyl-4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrazol-1-yl)propanamide
• 别名: 3-[3,5-dimethyl-4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.32779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7511056
• LogD (pH = 7.4): 0.75943655
• Log P: 0.75954384
• 摩尔折射率: 96.2239 cm^3
• 极化性: 33.75951 Å^3
• 极化表面积: 78.73 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.08
• 极化表面积: 78.73 Å^2
• 可自由旋转的化学键: 4