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

• ChemBase编号: 392753
• 分子式: C19H21N5OS2
• 平均质量: 399.53294
• 单一同位素质量: 399.11875232
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2csc(n2)C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C19H21N5OS2/c1-4-8-24-17(10-20-18(25)16-12-26-14(3)21-16)22-23-19(24)27-11-15-7-5-6-13(2)9-15/h4-7,9,12H,1,8,10-11H2,2-3H3,(H,20,25)
• InChIKey: MZZMSGHXTUQDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-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-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.472772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3354688
• LogD (pH = 7.4): 3.3354971
• Log P: 3.3354974
• 摩尔折射率: 112.4154 cm^3
• 极化性: 41.647247 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.41
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8