1-benzyl-4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 779353
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12CN(C(=O)c3cn(nc3)Cc3ccccc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-17-16-13-23(9-8-18(16)22-21-17)19(25)15-10-20-24(12-15)11-14-6-4-3-5-7-14/h3-7,10,12H,2,8-9,11,13H2,1H3,(H,21,22)
• InChIKey: ZVRWNFHJXPMONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 1-benzyl-4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrazole
• 别名: 5-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0146883
• LogD (pH = 7.4): 2.0153146
• Log P: 2.0153227
• 摩尔折射率: 109.2617 cm^3
• 极化性: 36.125763 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.48
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4