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

• ChemBase编号: 364469
• 分子式: C23H28N4O4S
• 平均质量: 456.55782
• 单一同位素质量: 456.1831264
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1)C)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C23H28N4O4S/c1-16-18(13-24-25(16)2)14-26-7-4-19-22(23(29)30-3)20(12-21(28)27(19)9-8-26)31-10-5-17-6-11-32-15-17/h6,11-13,15H,4-5,7-10,14H2,1-3H3
• InChIKey: JILOMZKYKIYKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-[2-(thiophen-3-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-dimethylpyrazol-4-yl)methyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-[2-(3-thienyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1385543
• LogD (pH = 7.4): 1.4095778
• Log P: 1.6664479
• 摩尔折射率: 137.4789 cm^3
• 极化性: 46.9007 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.04
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7