N-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 707464
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c(sc(c1C)C)CNC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H15N5OS/c1-10-11(2)22-14(19-10)7-16-15(21)12-4-3-5-13(6-12)20-8-17-18-9-20/h3-6,8-9H,7H2,1-2H3,(H,16,21)
• InChIKey: ZXASDYWTNJQZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.938101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.083202
• LogD (pH = 7.4): 1.0839291
• Log P: 1.0839384
• 摩尔折射率: 96.9935 cm^3
• 极化性: 32.115223 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4