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

• ChemBase编号: 376508
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H19N5O/c22-16(15-12-4-1-5-14(12)19-20-15)21-8-2-3-11(9-21)13-6-7-17-10-18-13/h6-7,10-11H,1-5,8-9H2,(H,19,20)
• InChIKey: NHLACMRDIXHANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)pyrimidine
• 别名: 3-[(3-pyrimidin-4-ylpiperidin-1-yl)carbonyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.945203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3664904
• LogD (pH = 7.4): 1.3665206
• Log P: 1.3665212
• 摩尔折射率: 84.0559 cm^3
• 极化性: 30.921936 Å^3
• 极化表面积: 74.77 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: -0.54
• LOG S: -2.22
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2