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

• ChemBase编号: 514544
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H32N6O2/c31-22(29-15-13-28(14-16-29)21-8-1-2-11-25-21)10-9-18-5-4-12-30(17-18)24(32)23-19-6-3-7-20(19)26-27-23/h1-2,8,11,18H,3-7,9-10,12-17H2,(H,26,27)
• InChIKey: JKSXGHDDCPXLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 3-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)carbonyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.94689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4056783
• LogD (pH = 7.4): 2.2307844
• Log P: 2.2727208
• 摩尔折射率: 124.9597 cm^3
• 极化性: 46.324844 Å^3
• 极化表面积: 85.43 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -5.82
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5