3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine

• ChemBase编号: 445649
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)C2CN(c3nc(c4oc(cc4)C)cnn3)CCC2)n(ccn1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H20N6O2/c1-12-5-6-15(26-12)14-10-20-22-18(21-14)24-8-3-4-13(11-24)16(25)17-19-7-9-23(17)2/h5-7,9-10,13H,3-4,8,11H2,1-2H3
• InChIKey: RZDZRDJXHKPQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine
• IUPAC传统名: 5-(5-methylfuran-2-yl)-3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-1,2,4-triazine
• 别名: {1-[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.547464
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5996234
• LogD (pH = 7.4): 1.6154804
• Log P: 1.6156871
• 摩尔折射率: 98.6387 cm^3
• 极化性: 36.958023 Å^3
• 极化表面积: 89.94 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: 7
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.16
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4