methyl 3-(1H-indazole-3-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 623571
• 分子式: C25H23N5O5
• 平均质量: 473.48062
• 单一同位素质量: 473.16991886
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1n[nH]c3c1cccc3)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C25H23N5O5/c1-34-25(33)22-19-9-11-29(24(32)23-17-7-2-3-8-18(17)27-28-23)12-13-30(19)21(31)14-20(22)35-15-16-6-4-5-10-26-16/h2-8,10,14H,9,11-13,15H2,1H3,(H,27,28)
• InChIKey: VACXWIXRXYUEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1H-indazole-3-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1H-indazole-3-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1H-indazol-3-ylcarbonyl)-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 10.197063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8913477
• LogD (pH = 7.4): 0.8984551
• Log P: 0.89923066
• 摩尔折射率: 128.8581 cm^3
• 极化性: 49.025364 Å^3
• 极化表面积: 117.72 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: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.91
• 极化表面积: 119.41 Å^2
• 可自由旋转的化学键: 5