2-methyl-N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 574878
• 分子式: C12H15N5OS2
• 平均质量: 309.4104
• 单一同位素质量: 309.07180213
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SC)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2csc(n2)C)nnc1SC
• InChI: InChI=1S/C12H15N5OS2/c1-4-5-17-10(15-16-12(17)19-3)6-13-11(18)9-7-20-8(2)14-9/h4,7H,1,5-6H2,2-3H3,(H,13,18)
• InChIKey: IDVZCXCJWLTOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-{[4-allyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.474523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2013497
• LogD (pH = 7.4): 1.2013805
• Log P: 1.201381
• 摩尔折射率: 82.7124 cm^3
• 极化性: 30.347263 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -4.02
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5