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

• ChemBase编号: 589460
• 分子式: C25H30FN5O4
• 平均质量: 483.5352032
• 单一同位素质量: 483.22818269
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)OC)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C25H30FN5O4/c1-34-21-15-18(5-6-19(21)26)17-29-12-7-20-24(22(35-2)16-23(32)31(20)14-13-29)25(33)27-8-3-10-30-11-4-9-28-30/h4-6,9,11,15-16H,3,7-8,10,12-14,17H2,1-2H3,(H,27,33)
• InChIKey: CJUKIGLAHPTHCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6530913
• LogD (pH = 7.4): 0.4809854
• Log P: 0.55752766
• 摩尔折射率: 143.4396 cm^3
• 极化性: 49.278442 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.26
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7