5-cyclopropyl-N-(2-hydroxybutyl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 371772
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n1(c(c(cn1)C(=O)NCC(O)CC)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: CCC(CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2)O
• InChI: InChI=1S/C24H27N5O3/c1-3-17(30)12-25-23(31)20-13-27-29(22(20)15-5-6-15)24-26-11-16-7-4-14-8-9-18(32-2)10-19(14)21(16)28-24/h8-11,13,15,17,30H,3-7,12H2,1-2H3,(H,25,31)
• InChIKey: BZQMIYZNDDSQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2-hydroxybutyl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2-hydroxybutyl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2-hydroxybutyl)-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.440529
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1994967
• LogD (pH = 7.4): 3.1995032
• Log P: 3.1995037
• 摩尔折射率: 122.0909 cm^3
• 极化性: 46.76192 Å^3
• 极化表面积: 102.16 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: 7
• 质子供体: 2
• Log P: 2.51
• LOG S: -6.13
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5