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

• ChemBase编号: 421715
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H35N5O2/c1-15(2)24-9-6-16(7-10-24)26-12-11-25(14-17(26)8-13-27)21(28)20-18-4-3-5-19(18)22-23-20/h15-17,27H,3-14H2,1-2H3,(H,22,23)
• InChIKey: AROFUNHIEQUBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.9309635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0870981
• LogD (pH = 7.4): -1.2975428
• Log P: 0.8099852
• 摩尔折射率: 112.6544 cm^3
• 极化性: 42.622578 Å^3
• 极化表面积: 75.7 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.63
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5