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

• ChemBase编号: 693462
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)C(C)C
• InChI: InChI=1S/C22H25N5O2/c1-14(2)26(10-11-28)21(29)19-13-24-27(15(19)3)22-23-12-17-9-8-16-6-4-5-7-18(16)20(17)25-22/h4-7,12-14,28H,8-11H2,1-3H3
• InChIKey: SAUDHMCAOHKLMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9913583
• LogD (pH = 7.4): 2.991367
• Log P: 2.9913673
• 摩尔折射率: 113.5556 cm^3
• 极化性: 43.128483 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.77
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4