methyl 3-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 371126
• 分子式: C24H33N5O5
• 平均质量: 471.54932
• 单一同位素质量: 471.24816918
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nn(c(c1)C)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C24H33N5O5/c1-17-15-18(25-26(17)2)23(31)28-10-7-19-22(24(32)33-3)20(16-21(30)29(19)12-11-28)34-14-13-27-8-5-4-6-9-27/h15-16H,4-14H2,1-3H3
• InChIKey: HJSPHIKVAXLOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1,5-dimethylpyrazole-3-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6242847
• LogD (pH = 7.4): -0.96127844
• Log P: 0.48432827
• 摩尔折射率: 141.1237 cm^3
• 极化性: 48.247894 Å^3
• 极化表面积: 97.21 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: 0
• Log P: 1.23
• LOG S: -3.3
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 6