1-[(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 728896
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c3c(onc3C)nc(c2)C)CCC1)C(=O)O
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C18H20N6O4/c1-10-6-13(15-11(2)21-28-16(15)19-10)17(25)23-5-3-4-12(7-23)8-24-9-14(18(26)27)20-22-24/h6,9,12H,3-5,7-8H2,1-2H3,(H,26,27)
• InChIKey: TXNRLFXBDWFXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0249236
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9706931
• LogD (pH = 7.4): -3.0019813
• Log P: 0.4696489
• 摩尔折射率: 110.063 cm^3
• 极化性: 36.96754 Å^3
• 极化表面积: 127.24 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: 0.77
• LOG S: -2.66
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 4