2-[5-(oxan-3-ylmethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 409580
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(nc(nc1CC1COCCC1)c1ccncc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nc(nc1CC1CCCOC1)c1ccncc1
• InChI: InChI=1S/C20H20N4O3/c25-20(26)16-5-1-2-6-17(16)24-18(12-14-4-3-11-27-13-14)22-19(23-24)15-7-9-21-10-8-15/h1-2,5-10,14H,3-4,11-13H2,(H,25,26)
• InChIKey: LTTOEGOCYMYPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(oxan-3-ylmethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 2-[5-(oxan-3-ylmethyl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]benzoic acid
• 别名: 2-[3-pyridin-4-yl-5-(tetrahydro-2H-pyran-3-ylmethyl)-1H-1,2,4-triazol-1-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5129883
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6753004
• LogD (pH = 7.4): -0.66117054
• Log P: 2.3918433
• 摩尔折射率: 111.7937 cm^3
• 极化性: 39.16503 Å^3
• 极化表面积: 90.13 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: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5