4-(5-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 547242
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n12c(nnc1CCN(Cc1nc(no1)c1ccc(C(=O)O)cc1)CC2)C(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C19H22N6O3/c1-12(2)18-22-21-15-7-8-24(9-10-25(15)18)11-16-20-17(23-28-16)13-3-5-14(6-4-13)19(26)27/h3-6,12H,7-11H2,1-2H3,(H,26,27)
• InChIKey: MXLWGRMEGHFXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 4-[5-({3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-{5-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7315514
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5849171
• LogD (pH = 7.4): -1.1034741
• Log P: -0.58500177
• 摩尔折射率: 115.5909 cm^3
• 极化性: 38.90961 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.6
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5