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

• ChemBase编号: 827952
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)CC=C
• InChI: InChI=1S/C23H23N5O/c1-4-12-27(13-5-2)22(29)20-15-25-28(16(20)3)23-24-14-18-11-10-17-8-6-7-9-19(17)21(18)26-23/h4-9,14-15H,1-2,10-13H2,3H3
• InChIKey: XCKSSAIAIQPEFW-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,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.370577
• LogD (pH = 7.4): 4.370586
• Log P: 4.370586
• 摩尔折射率: 116.4213 cm^3
• 极化性: 43.885025 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.2
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6