3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-5-methyl-1H-indazole

• ChemBase编号: 529302
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H23N5O/c1-3-13-10-20-22-17(13)14-5-4-8-24(11-14)19(25)18-15-9-12(2)6-7-16(15)21-23-18/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: AVPBIMKSARUEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-5-methyl-1H-indazole
• IUPAC传统名: 3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-5-methyl-1H-indazole
• 别名: 3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-5-methyl-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.388792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9103968
• LogD (pH = 7.4): 2.9101028
• Log P: 2.9105392
• 摩尔折射率: 99.585 cm^3
• 极化性: 37.732723 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.95
• LOG S: -3.33
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3