2-[3-(5-methylfuran-2-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 659931
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: c1(nc(nn1CC(=O)O)c1oc(cc1)C)C1c2n(nnn2)CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCCCn2c1nnn2)c1ccc(o1)C
• InChI: InChI=1S/C15H17N7O3/c1-9-5-6-11(25-9)13-16-14(22(18-13)8-12(23)24)10-4-2-3-7-21-15(10)17-19-20-21/h5-6,10H,2-4,7-8H2,1H3,(H,23,24)
• InChIKey: YSKYCUIVUHSCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methylfuran-2-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(5-methylfuran-2-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-(5-methyl-2-furyl)-5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.027407
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.05518923
• LogD (pH = 7.4): -1.738813
• Log P: 1.4285973
• 摩尔折射率: 121.3331 cm^3
• 极化性: 32.499493 Å^3
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.63
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 4