methyl 9-(cyclopentyloxy)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 423920
• 分子式: C26H29FN4O4
• 平均质量: 480.5312632
• 单一同位素质量: 480.21728365
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C26H29FN4O4/c1-34-26(33)24-21-10-11-30(16-18-15-28-29-25(18)17-6-8-19(27)9-7-17)12-13-31(21)23(32)14-22(24)35-20-4-2-3-5-20/h6-9,14-15,20H,2-5,10-13,16H2,1H3,(H,28,29)
• InChIKey: XXVPIGBUYFJRBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 14.501378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98324245
• LogD (pH = 7.4): 2.6612425
• Log P: 3.0801136
• 摩尔折射率: 132.0336 cm^3
• 极化性: 50.575375 Å^3
• 极化表面积: 87.76 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: 6
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.17
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6