N-methyl-5-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 575547
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c([nH]nc2CCN(C1)C(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C21H25N5O2/c1-11-7-12(2)19-15(8-11)14(13(3)23-19)9-18(27)26-6-5-17-16(10-26)20(25-24-17)21(28)22-4/h7-8,23H,5-6,9-10H2,1-4H3,(H,22,28)(H,24,25)
• InChIKey: OWQKGCWUYQJAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.653604
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6689528
• LogD (pH = 7.4): 1.6462789
• Log P: 1.6692562
• 摩尔折射率: 110.1842 cm^3
• 极化性: 41.58088 Å^3
• 极化表面积: 93.88 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: 3
• Log P: 0.86
• LOG S: -2.7
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 3