1-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 589914
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1nccc1)C(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)(C)C)CCn1cccn1
• InChI: InChI=1S/C16H23N5O/c1-16(2,3)15-12-11-20(9-5-13(12)18-19-15)14(22)6-10-21-8-4-7-17-21/h4,7-8H,5-6,9-11H2,1-3H3,(H,18,19)
• InChIKey: CTVXMLSPHYFXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-tert-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-tert-butyl-5-[3-(1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.346529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4467468
• LogD (pH = 7.4): 1.4472568
• Log P: 1.4472634
• 摩尔折射率: 97.2524 cm^3
• 极化性: 32.35529 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: 0.89
• LOG S: -2.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4