1-[3-(furan-2-yl)phenyl]-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}piperidin-4-amine

• ChemBase编号: 765742
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c2c(nn1C)CCC2)NC1CCN(c2cc(c3occc3)ccc2)CC1
• Canonical SMILES: Cn1nc2c(c1NC1CCN(CC1)c1cccc(c1)c1ccco1)CCC2
• InChI: InChI=1S/C22H26N4O/c1-25-22(19-7-3-8-20(19)24-25)23-17-10-12-26(13-11-17)18-6-2-5-16(15-18)21-9-4-14-27-21/h2,4-6,9,14-15,17,23H,3,7-8,10-13H2,1H3
• InChIKey: VNFPKUXVBBHVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(furan-2-yl)phenyl]-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}piperidin-4-amine
• IUPAC传统名: 1-[3-(furan-2-yl)phenyl]-N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}piperidin-4-amine
• 别名: N-{1-[3-(2-furyl)phenyl]-4-piperidinyl}-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-amine

理论计算性质

JChem

• 极化表面积: 46.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3211765
• LogD (pH = 7.4): 3.4680142
• Log P: 3.4701748
• 摩尔折射率: 120.3426 cm^3
• 极化性: 41.71014 Å^3

Provided by Chembridge

• 极化表面积: 46.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.46