2-[3-(phenoxymethyl)-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: 546792
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c1(n(nc(n1)COc1ccccc1)CC(=O)O)C1c2n(nnn2)CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCCCn2c1nnn2)COc1ccccc1
• InChI: InChI=1S/C17H19N7O3/c25-15(26)10-24-16(13-8-4-5-9-23-17(13)19-21-22-23)18-14(20-24)11-27-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,25,26)
• InChIKey: DCHXGNYASKLIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-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: 3.2127812
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.4100281
• LogD (pH = 7.4): -1.6322494
• Log P: 1.8612761
• 摩尔折射率: 118.9679 cm^3
• 极化性: 35.66091 Å^3
• 极化表面积: 120.84 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: 8
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.98
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 6