2-(2H-indazol-2-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 515839
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C19H23N5O/c25-19(15-23-14-16-6-1-2-8-18(16)21-23)24-12-4-3-7-17(24)9-13-22-11-5-10-20-22/h1-2,5-6,8,10-11,14,17H,3-4,7,9,12-13,15H2
• InChIKey: KUEWHNRKPBOFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(indazol-2-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-2H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0943484
• LogD (pH = 7.4): 2.0944977
• Log P: 2.0944996
• 摩尔折射率: 118.4098 cm^3
• 极化性: 38.104847 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.94
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5