1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 535130
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H21N5O/c1-12-11-18-6-5-15(12)21-7-9-22(10-8-21)17(23)16-13-3-2-4-14(13)19-20-16/h5-6,11H,2-4,7-10H2,1H3,(H,19,20)
• InChIKey: LTXILNHLGXRRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methylpyridin-4-yl)piperazine
• 别名: 3-{[4-(3-methyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.9365835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78259236
• LogD (pH = 7.4): 0.84420574
• Log P: 1.7670405
• 摩尔折射率: 90.5908 cm^3
• 极化性: 32.86527 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.2
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2