N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 657148
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c2c(n(nc2)C(C)C)nc(c1)C
• Canonical SMILES: Cc1cc(C(=O)Nc2c(C)cnn2C(C2CC2)C)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C20H26N6O/c1-11(2)25-19-17(10-22-25)16(8-13(4)23-19)20(27)24-18-12(3)9-21-26(18)14(5)15-6-7-15/h8-11,14-15H,6-7H2,1-5H3,(H,24,27)
• InChIKey: NPVCYOYFOOMSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.920849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7940662
• LogD (pH = 7.4): 2.794134
• Log P: 2.794136
• 摩尔折射率: 127.9359 cm^3
• 极化性: 39.88234 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5