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

• ChemBase编号: 608490
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC1c1ccccn1
• InChI: InChI=1S/C16H18N4O/c21-16(15-11-5-3-7-12(11)18-19-15)20-10-4-8-14(20)13-6-1-2-9-17-13/h1-2,6,9,14H,3-5,7-8,10H2,(H,18,19)
• InChIKey: BGEXRRQJLKXAIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8985405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9248126
• LogD (pH = 7.4): 1.9388952
• Log P: 1.9390781
• 摩尔折射率: 80.3777 cm^3
• 极化性: 29.95485 Å^3
• 极化表面积: 61.88 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: -0.03
• LOG S: -1.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2