4-{[7-(furan-2-ylmethyl)-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 392011
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n12c(nnc1C1CCOCC1)CN(CC2Cc1nc[nH]c1)Cc1occc1
• Canonical SMILES: O1CCC(CC1)c1nnc2n1C(CN(C2)Cc1ccco1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H24N6O2/c1-2-17(27-5-1)11-24-10-16(8-15-9-20-13-21-15)25-18(12-24)22-23-19(25)14-3-6-26-7-4-14/h1-2,5,9,13-14,16H,3-4,6-8,10-12H2,(H,20,21)
• InChIKey: YYBLIGMIHQTUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-(furan-2-ylmethyl)-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 4-{[7-(furan-2-ylmethyl)-3-(oxan-4-yl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole
• 别名: 7-(2-furylmethyl)-5-(1H-imidazol-4-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 14.337736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7940192
• LogD (pH = 7.4): 0.20174275
• Log P: 0.27408355
• 摩尔折射率: 101.6361 cm^3
• 极化性: 38.101906 Å^3
• 极化表面积: 85.0 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: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.04
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5