1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole

• ChemBase编号: 415366
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c1(c2nnn(c2)Cc2nc(sc2)C)c(nn(c1)CC=C)C
• Canonical SMILES: Cc1nn(cc1c1cn(nn1)Cc1csc(n1)C)CC=C
• InChI: InChI=1S/C14H16N6S/c1-4-5-19-7-13(10(2)17-19)14-8-20(18-16-14)6-12-9-21-11(3)15-12/h4,7-9H,1,5-6H2,2-3H3
• InChIKey: IPWPQGAYYSOTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazole
• 别名: 4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9303917
• LogD (pH = 7.4): 1.9315732
• Log P: 1.9315883
• 摩尔折射率: 104.4797 cm^3
• 极化性: 31.959661 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.65
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5