3-ethyl-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 645356
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12c([nH]nc2CC)CCN(C(=O)Nc2c(c(C(=O)N3CCCC3)ccc2)C)C1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)Nc1cccc(c1C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-3-17-16-13-26(12-9-19(16)24-23-17)21(28)22-18-8-6-7-15(14(18)2)20(27)25-10-4-5-11-25/h6-8H,3-5,9-13H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: BRKIMRPDKLYYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 3-ethyl-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 3-ethyl-N-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.218086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1331027
• LogD (pH = 7.4): 2.1337168
• Log P: 2.1337254
• 摩尔折射率: 111.661 cm^3
• 极化性: 40.545643 Å^3
• 极化表面积: 81.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.13
• 极化表面积: 81.33 Å^2