N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 477778
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c12c(c(C(=O)NC(c3n(cnn3)CCCOC)C)cc(n2)C)c(nn1C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C18H25N7O2/c1-11-9-14(15-12(2)23-24(4)17(15)20-11)18(26)21-13(3)16-22-19-10-25(16)7-6-8-27-5/h9-10,13H,6-8H2,1-5H3,(H,21,26)
• InChIKey: BDJDXSPEHUFDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.554452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5692669
• LogD (pH = 7.4): -0.5690305
• Log P: -0.5690275
• 摩尔折射率: 114.653 cm^3
• 极化性: 38.43494 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.43
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 7