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

• ChemBase编号: 840209
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H20N6O/c26-19(17-13-5-3-7-16(13)22-23-17)25-10-8-24(9-11-25)18-14-4-1-2-6-15(14)20-12-21-18/h1-2,4,6,12H,3,5,7-11H2,(H,22,23)
• InChIKey: RMHLTXKFKCZQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)quinazoline
• IUPAC传统名: 4-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)quinazoline
• 别名: 4-[4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1-piperazinyl]quinazoline

理论计算性质

JChem

• Acid pKa: 13.93657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4510863
• LogD (pH = 7.4): 2.5166602
• Log P: 2.5175657
• 摩尔折射率: 100.7625 cm^3
• 极化性: 37.704475 Å^3
• 极化表面积: 78.01 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: 0.13
• LOG S: -3.16
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2