1-({1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 344864
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c1(nnn(c1)CC1CN(c2cc(c3nc(no3)C)ccn2)CCC1)C(=O)O
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H19N7O3/c1-11-19-16(27-21-11)13-4-5-18-15(7-13)23-6-2-3-12(8-23)9-24-10-14(17(25)26)20-22-24/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,25,26)
• InChIKey: OZKYXGOYERMXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9290376
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.3807579
• LogD (pH = 7.4): -1.4700788
• Log P: 1.0947027
• 摩尔折射率: 119.3701 cm^3
• 极化性: 35.939636 Å^3
• 极化表面积: 123.06 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: 8
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 5