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

• ChemBase编号: 549218
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(n[nH]1)CCN(Cc1c(=O)n(c3c(c1)cccc3)C)C2)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H21N5O2/c1-20-18(25)17-14-11-24(8-7-15(14)21-22-17)10-13-9-12-5-3-4-6-16(12)23(2)19(13)26/h3-6,9H,7-8,10-11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: MJUFKVMBJAJBOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.397334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0525883
• LogD (pH = 7.4): 0.24969469
• Log P: 0.3774208
• 摩尔折射率: 101.1381 cm^3
• 极化性: 37.165318 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.12
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3