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

• ChemBase编号: 541727
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cn(nc2)CC)C1)C1CC1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C15H19N5O/c1-2-20-8-11(7-16-20)15(21)19-6-5-13-12(9-19)14(18-17-13)10-3-4-10/h7-8,10H,2-6,9H2,1H3,(H,17,18)
• InChIKey: QPULDJMVWJQJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7264739
• LogD (pH = 7.4): 0.72691226
• Log P: 0.7269179
• 摩尔折射率: 92.17 cm^3
• 极化性: 29.51306 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3