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

• ChemBase编号: 856554
• 分子式: C25H34N6O4
• 平均质量: 482.57526
• 单一同位素质量: 482.2641536
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(nn(c1)CC)C)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C25H34N6O4/c1-5-30-17-20(18(2)27-30)16-29-9-8-21-24(25(33)34-4)22(13-23(32)31(21)11-10-29)35-12-6-7-19-14-26-28(3)15-19/h13-15,17H,5-12,16H2,1-4H3
• InChIKey: YOGGNXYCPORCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-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): -0.69400173
• LogD (pH = 7.4): 0.81860673
• Log P: 1.0470514
• 摩尔折射率: 158.0679 cm^3
• 极化性: 50.496582 Å^3
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.47
• LOG S: -4.38
• 极化表面积: 96.41 Å^2
• 可自由旋转的化学键: 8