3-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2,5-dimethylpyrazine

• ChemBase编号: 764404
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c12CN(c3nc(cnc3C)C)CCc1[nH]nc2CCCC
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)c1nc(C)cnc1C
• InChI: InChI=1S/C16H23N5/c1-4-5-6-14-13-10-21(8-7-15(13)20-19-14)16-12(3)17-9-11(2)18-16/h9H,4-8,10H2,1-3H3,(H,19,20)
• InChIKey: ADRSYVMPXNIQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{3-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2,5-dimethylpyrazine
• 别名: 3-butyl-5-(3,6-dimethyl-2-pyrazinyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.769015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9819686
• LogD (pH = 7.4): 1.9840053
• Log P: 1.9840313
• 摩尔折射率: 85.6872 cm^3
• 极化性: 31.60452 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.16
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4