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

• ChemBase编号: 824419
• 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)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C26H31N5O5/c1-18(2)31-17-20(16-28-31)25(33)29-11-8-21-24(26(34)35-3)22(15-23(32)30(21)13-12-29)36-14-4-5-19-6-9-27-10-7-19/h6-7,9-10,15-18H,4-5,8,11-14H2,1-3H3
• InChIKey: LRBIOYVQSOTRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1-isopropylpyrazole-4-carbonyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-7-oxo-9-[3-(4-pyridinyl)propoxy]-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): 0.697327
• LogD (pH = 7.4): 1.0356544
• Log P: 1.0433195
• 摩尔折射率: 147.164 cm^3
• 极化性: 50.603977 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.45
• LOG S: -4.93
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 7