N,N-diethyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 417351
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccc(cc1CC2)OC)CC
• InChI: InChI=1S/C22H25N5O2/c1-5-26(6-2)21(28)19-13-24-27(14(19)3)22-23-12-16-8-7-15-11-17(29-4)9-10-18(15)20(16)25-22/h9-13H,5-8H2,1-4H3
• InChIKey: BZPVTBGIILIUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carboxamide
• 别名: N,N-diethyl-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.464022
• LogD (pH = 7.4): 3.4640307
• Log P: 3.464031
• 摩尔折射率: 114.0563 cm^3
• 极化性: 43.1829 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 3.04
• LOG S: -4.55
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6