N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 479327
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(c(nn1C)C)c(C(=O)NCCCN1c3c(CC1)cccc3)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCCCN2CCc3c2cccc3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H25N5O/c1-14-13-17(19-15(2)24-25(3)20(19)23-14)21(27)22-10-6-11-26-12-9-16-7-4-5-8-18(16)26/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,22,27)
• InChIKey: ZDHMRGUAMMUQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.65352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8586222
• LogD (pH = 7.4): 1.9156653
• Log P: 1.9164431
• 摩尔折射率: 118.9355 cm^3
• 极化性: 40.343422 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.64
• LOG S: -4.11
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5