4-({2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 493340
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)ncn[nH]1
• Canonical SMILES: O=C(c1ncn[nH]1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C17H19N7O/c25-17(15-20-12-21-22-15)24-8-1-2-14(11-24)16-19-7-9-23(16)10-13-3-5-18-6-4-13/h3-7,9,12,14H,1-2,8,10-11H2,(H,20,21,22)
• InChIKey: GUBHTWVLIYKGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(1H-1,2,4-triazol-5-ylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 6.0093985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57126683
• LogD (pH = 7.4): -0.7118261
• Log P: -0.28062087
• 摩尔折射率: 93.6586 cm^3
• 极化性: 34.47746 Å^3
• 极化表面积: 92.59 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: 1
• Log P: -1.09
• LOG S: -0.74
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4