3-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 633810
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: c1(c(c(on1)C)COC)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H22N4O5/c1-11-14(10-25-2)16(19-26-11)17(24)20-6-3-7-21-13(9-20)8-12(18-21)4-5-15(22)23/h8H,3-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: WDWOINOCDNCPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-(5-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7529237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7388881
• LogD (pH = 7.4): -3.271671
• Log P: 0.013974037
• 摩尔折射率: 104.4913 cm^3
• 极化性: 34.53409 Å^3
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.96
• LOG S: -1.48
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 6