5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 503265
• 分子式: C25H24N6O3
• 平均质量: 456.49646
• 单一同位素质量: 456.19098866
• SMILES: n1(c(c(cn1)C(=O)NCc1onc(c1)C)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C25H24N6O3/c1-14-9-19(34-30-14)12-26-24(32)21-13-28-31(23(21)16-4-5-16)25-27-11-17-6-3-15-7-8-18(33-2)10-20(15)22(17)29-25/h7-11,13,16H,3-6,12H2,1-2H3,(H,26,32)
• InChIKey: IDLPWXPDESNMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(3-methyl-5-isoxazolyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.165547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0908868
• LogD (pH = 7.4): 3.0908973
• Log P: 3.090898
• 摩尔折射率: 127.3794 cm^3
• 极化性: 47.96376 Å^3
• 极化表面积: 107.96 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: 2.45
• LOG S: -6.87
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 5