3-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 640926
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C17H22N6O/c1-11-10-18-12(2)16(19-11)22-6-8-23(9-7-22)17(24)15-13-4-3-5-14(13)20-21-15/h10H,3-9H2,1-2H3,(H,20,21)
• InChIKey: WCSYERADGQEYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.93657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8925761
• LogD (pH = 7.4): 0.8931373
• Log P: 0.89314455
• 摩尔折射率: 92.8892 cm^3
• 极化性: 33.760185 Å^3
• 极化表面积: 78.01 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: 0.08
• LOG S: -2.96
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2