1-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 826623
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(n[nH]c2CCN(C(=O)C(n2nccc2)CC)C1)C1CC1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(n[nH]2)C1CC1)n1cccn1
• InChI: InChI=1S/C16H21N5O/c1-2-14(21-8-3-7-17-21)16(22)20-9-6-13-12(10-20)15(19-18-13)11-4-5-11/h3,7-8,11,14H,2,4-6,9-10H2,1H3,(H,18,19)
• InChIKey: VPYAMJOUCXBBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 3-cyclopropyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2812613
• LogD (pH = 7.4): 1.2817903
• Log P: 1.281797
• 摩尔折射率: 95.2677 cm^3
• 极化性: 31.632607 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: 1.79
• LOG S: -2.91
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4