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

• ChemBase编号: 410047
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nn(c(c1)C)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C26H30N4O5/c1-18-16-20(27-28(18)2)25(32)29-12-11-21-24(26(33)34-3)22(17-23(31)30(21)14-13-29)35-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,16-17H,7,10-15H2,1-3H3
• InChIKey: KWTVBVMOJJPNOR-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-(3-phenylpropoxy)-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-(3-phenylpropoxy)-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-(3-phenylpropoxy)-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): 2.0730166
• LogD (pH = 7.4): 2.0730205
• Log P: 2.0730207
• 摩尔折射率: 144.9312 cm^3
• 极化性: 49.57033 Å^3
• 极化表面积: 93.97 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: 2.37
• LOG S: -5.93
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7