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

• ChemBase编号: 861336
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: n1(c(c(cn1)C(=O)NCC1OCCOC1)C1CC1)c1nc2c3c(cc(cc3)OC)CCc2cn1
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C1CC1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C25H27N5O4/c1-32-18-6-7-20-16(10-18)4-5-17-11-27-25(29-22(17)20)30-23(15-2-3-15)21(13-28-30)24(31)26-12-19-14-33-8-9-34-19/h6-7,10-11,13,15,19H,2-5,8-9,12,14H2,1H3,(H,26,31)
• InChIKey: LCPOPJLKLJQKEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.454956
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7447925
• LogD (pH = 7.4): 2.744799
• Log P: 2.7447994
• 摩尔折射率: 126.644 cm^3
• 极化性: 48.650173 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.61
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 5