methyl 7-oxo-3-(1H-pyrazol-3-ylmethyl)-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 820537
• 分子式: C20H22N4O4S
• 平均质量: 414.47808
• 单一同位素质量: 414.1361762
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n[nH]cc1)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)Cc1cc[nH]n1
• InChI: InChI=1S/C20H22N4O4S/c1-27-20(26)19-16-3-6-23(11-15-2-5-21-22-15)7-8-24(16)18(25)10-17(19)28-12-14-4-9-29-13-14/h2,4-5,9-10,13H,3,6-8,11-12H2,1H3,(H,21,22)
• InChIKey: QDUWTRFHSQHQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(1H-pyrazol-3-ylmethyl)-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(1H-pyrazol-3-ylmethyl)-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(1H-pyrazol-3-ylmethyl)-9-(3-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 14.190957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33152673
• LogD (pH = 7.4): 1.107538
• Log P: 1.1360211
• 摩尔折射率: 111.836 cm^3
• 极化性: 41.632633 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: 1.75
• LOG S: -3.14
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6