2-{3-cyclopentyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 677475
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)COc1cc(n2nnnc2)ccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1COc1cccc(c1)n1cnnn1)C1CCCC1
• InChI: InChI=1S/C17H19N7O3/c25-16(26)9-23-15(19-17(20-23)12-4-1-2-5-12)10-27-14-7-3-6-13(8-14)24-11-18-21-22-24/h3,6-8,11-12H,1-2,4-5,9-10H2,(H,25,26)
• InChIKey: BMQQPJCWMTWXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-cyclopentyl-5-[3-(1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: (3-cyclopentyl-5-{[3-(1H-tetrazol-1-yl)phenoxy]methyl}-1H-1,2,4-triazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5708373
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.0023174863
• LogD (pH = 7.4): -1.464674
• Log P: 1.9289384
• 摩尔折射率: 108.7834 cm^3
• 极化性: 36.37514 Å^3
• 极化表面积: 120.84 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: 8
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.67
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 7