methyl 2-[(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazol-4-yl)formamido]acetate

• ChemBase编号: 352962
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: n1(c(c(cn1)C(=O)NCC(=O)OC)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2
• InChI: InChI=1S/C23H23N5O4/c1-31-16-8-7-13-3-6-15-10-25-23(27-20(15)17(13)9-16)28-21(14-4-5-14)18(11-26-28)22(30)24-12-19(29)32-2/h7-11,14H,3-6,12H2,1-2H3,(H,24,30)
• InChIKey: ZPZTUMHLFRIHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazol-4-yl)formamido]acetate
• IUPAC传统名: methyl 2-[(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazol-4-yl)formamido]acetate
• 别名: methyl N-{[5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 13.410973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5743787
• LogD (pH = 7.4): 2.5743852
• Log P: 2.5743856
• 摩尔折射率: 117.7095 cm^3
• 极化性: 45.085148 Å^3
• 极化表面积: 108.23 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: 8
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.07
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 5