5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(3-methoxypropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 318617
• 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)NCCCOC)C1CC1)c1nc2c3c(cc(cc3)OC)CCc2cn1
• Canonical SMILES: COCCCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccc(cc1CC2)OC
• InChI: InChI=1S/C24H27N5O3/c1-31-11-3-10-25-23(30)20-14-27-29(22(20)15-4-5-15)24-26-13-17-7-6-16-12-18(32-2)8-9-19(16)21(17)28-24/h8-9,12-15H,3-7,10-11H2,1-2H3,(H,25,30)
• InChIKey: MJYIPBOCFZWLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(3-methoxypropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(3-methoxypropyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(3-methoxypropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9634855
• LogD (pH = 7.4): 2.9634922
• Log P: 2.9634926
• 摩尔折射率: 122.7647 cm^3
• 极化性: 46.83139 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.11
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6