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

• ChemBase编号: 759341
• 分子式: C28H24N6O2
• 平均质量: 476.52916
• 单一同位素质量: 476.19607404
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)c1occc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)CCc1ccccn1
• InChI: InChI=1S/C28H24N6O2/c1-33(15-13-21-8-4-5-14-29-21)27(35)23-18-31-34(26(23)24-10-6-16-36-24)28-30-17-20-12-11-19-7-2-3-9-22(19)25(20)32-28/h2-10,14,16-18H,11-13,15H2,1H3
• InChIKey: HQQSPOSUTHIIII-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-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1173096
• LogD (pH = 7.4): 4.160699
• Log P: 4.1612835
• 摩尔折射率: 136.9837 cm^3
• 极化性: 53.5997 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.76
• LOG S: -6.77
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6