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

• ChemBase编号: 825167
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)C
• InChI: InChI=1S/C22H23N5O2/c1-26(10-11-28)21(29)18-13-24-27(20(18)15-7-8-15)22-23-12-16-9-6-14-4-2-3-5-17(14)19(16)25-22/h2-5,12-13,15,28H,6-11H2,1H3
• InChIKey: DBZYOLAHAJPOAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6417468
• LogD (pH = 7.4): 2.6417534
• Log P: 2.6417537
• 摩尔折射率: 111.5816 cm^3
• 极化性: 42.39877 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: 2.09
• LOG S: -4.98
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5