4-methyl-3-{[5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)furan-2-yl]sulfanyl}-4H-1,2,4-triazole

• ChemBase编号: 565060
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(c3n(ccc3)CC2)C)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C16H19N5OS/c1-12-14-4-3-7-20(14)8-9-21(12)10-13-5-6-15(22-13)23-16-18-17-11-19(16)2/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: OJSTZHKKECVDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{[5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)furan-2-yl]sulfanyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-{[5-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)furan-2-yl]sulfanyl}-1,2,4-triazole
• 别名: 1-methyl-2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3459343
• LogD (pH = 7.4): 2.2357848
• Log P: 2.2750187
• 摩尔折射率: 93.0654 cm^3
• 极化性: 34.782852 Å^3
• 极化表面积: 52.02 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.14
• 极化表面积: 52.02 Å^2
• 可自由旋转的化学键: 4