9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 463103
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cn(nc1)C(C)C)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C26H31N5O5/c1-17(2)31-16-19(15-28-31)26(34)29-9-8-21-24(22(36-4)13-23(32)30(21)11-10-29)25(33)27-14-18-6-5-7-20(12-18)35-3/h5-7,12-13,15-17H,8-11,14H2,1-4H3,(H,27,33)
• InChIKey: JBYOEOYPMZZQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(1-isopropylpyrazole-4-carbonyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-9-methoxy-N-(3-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.67345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40758407
• LogD (pH = 7.4): 0.40759668
• Log P: 0.40759686
• 摩尔折射率: 148.3779 cm^3
• 极化性: 50.84755 Å^3
• 极化表面积: 106.0 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: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.27
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 4