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

• ChemBase编号: 546932
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1c(n[nH]c1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-19-18(25)17-14-11-24(8-7-15(14)21-23-17)10-13-9-20-22-16(13)12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,19,25)(H,20,22)(H,21,23)
• InChIKey: MSTOGSRKKAGUCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.398022
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.24899964
• LogD (pH = 7.4): 1.1680555
• Log P: 1.3445888
• 摩尔折射率: 97.9367 cm^3
• 极化性: 37.243114 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.28
• LOG S: -2.72
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4