N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide

• ChemBase编号: 829954
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1c(n[nH]c1C)CNC(=O)C(Sc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SC(C(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H18N4OS/c1-9-4-6-12(7-5-9)20-10(2)14(19)15-8-13-16-11(3)17-18-13/h4-7,10H,8H2,1-3H3,(H,15,19)(H,16,17,18)
• InChIKey: DEQZIMBIEFWJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• 别名: 2-[(4-methylphenyl)thio]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.045193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3468928
• LogD (pH = 7.4): 2.3379009
• Log P: 2.34735
• 摩尔折射率: 82.7286 cm^3
• 极化性: 30.996529 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5