3-chloro-2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 817746
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C16H17ClN6O/c1-3-11-10-8-22(5-4-12(10)20-19-11)16(24)14-13(17)15-18-6-9(2)7-23(15)21-14/h6-7H,3-5,8H2,1-2H3,(H,19,20)
• InChIKey: ZTXFEJJRQWQRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 3-chloro-2-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine
• 别名: 5-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.04541
• LogD (pH = 7.4): 2.0460248
• Log P: 2.0460327
• 摩尔折射率: 102.9353 cm^3
• 极化性: 33.798023 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.41
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2