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

• ChemBase编号: 855692
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2)CC
• InChI: InChI=1S/C24H27N5O3/c1-3-28(10-11-30)23(31)20-14-26-29(22(20)16-5-6-16)24-25-13-17-7-4-15-8-9-18(32-2)12-19(15)21(17)27-24/h8-9,12-14,16,30H,3-7,10-11H2,1-2H3
• InChIKey: KYXOCGUYSDYZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8408835
• LogD (pH = 7.4): 2.8408902
• Log P: 2.8408904
• 摩尔折射率: 122.7934 cm^3
• 极化性: 46.761795 Å^3
• 极化表面积: 93.37 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: 1
• Log P: 2.65
• LOG S: -5.17
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5