5-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-1,2,4-triazol-3-amine

• ChemBase编号: 688459
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: c1(nc(n[nH]1)N)C(=O)N1Cc2c(noc2CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H20N6O2/c23-22-24-20(25-26-22)21(29)28-12-11-17-16(13-28)19(27-30-17)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18H,11-13H2,(H3,23,24,25,26)
• InChIKey: WXXVYUGYZUTOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-1,2,4-triazol-3-amine
• IUPAC传统名: 5-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-1,2,4-triazol-3-amine
• 别名: 5-{[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 7.828507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5770266
• LogD (pH = 7.4): 2.445343
• Log P: 2.5790145
• 摩尔折射率: 115.2499 cm^3
• 极化性: 41.560314 Å^3
• 极化表面积: 113.93 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.4
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 4