1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 612264
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)c2cnn(c2C)c2ncc3c(n2)c2ccccc2CC3)cc(c1OC)OC
• InChI: InChI=1S/C27H27N5O4/c1-16-21(26(33)28-13-17-11-22(34-2)25(36-4)23(12-17)35-3)15-30-32(16)27-29-14-19-10-9-18-7-5-6-8-20(18)24(19)31-27/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,28,33)
• InChIKey: IQTFOBRFWIFGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3,4,5-trimethoxybenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.549501
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.9358604
• LogD (pH = 7.4): 3.9358692
• Log P: 3.9358695
• 摩尔折射率: 137.2014 cm^3
• 极化性: 52.292027 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.9
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 4