1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 390548
• 分子式: C31H29N7O2
• 平均质量: 531.60766
• 单一同位素质量: 531.2382732
• SMILES: n1(c(c(C(=O)Nc2c(N3CCN(CC3)C)cccc2)cn1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CN1CCN(CC1)c1ccccc1NC(=O)c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C31H29N7O2/c1-36-14-16-37(17-15-36)26-10-5-4-9-25(26)34-30(39)24-20-33-38(29(24)27-11-6-18-40-27)31-32-19-22-13-12-21-7-2-3-8-23(21)28(22)35-31/h2-11,18-20H,12-17H2,1H3,(H,34,39)
• InChIKey: DISHMTDNSYLMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[2-(4-methylpiperazin-1-yl)phenyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[2-(4-methyl-1-piperazinyl)phenyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.852097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9407055
• LogD (pH = 7.4): 4.6346073
• Log P: 5.085054
• 摩尔折射率: 157.4912 cm^3
• 极化性: 60.312817 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.72
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 5