1-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 650614
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1Cc2c([nH]nc2CCCC)CC1
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)C(=O)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H24ClN5O/c1-4-5-6-14-13-9-22(8-7-15(13)20-19-14)16(24)10-23-12(3)17(18)11(2)21-23/h4-10H2,1-3H3,(H,19,20)
• InChIKey: DWICHIVSHNRHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 3-butyl-5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.451709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9343265
• LogD (pH = 7.4): 1.9353504
• Log P: 1.9353635
• 摩尔折射率: 107.2255 cm^3
• 极化性: 35.96505 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.56
• LOG S: -3.94
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5