N,5-dimethyl-4-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 692562
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(C(=O)N(Cc2n(cnn2)C(C)C)C)c(c(sc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1csc(c1c1ccccc1)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H22N4OS/c1-13(2)23-12-20-21-17(23)10-22(4)19(24)16-11-25-14(3)18(16)15-8-6-5-7-9-15/h5-9,11-13H,10H2,1-4H3
• InChIKey: JXJFIHGVRNKFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,5-dimethyl-4-phenylthiophene-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,5-dimethyl-4-phenyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.060431
• LogD (pH = 7.4): 3.0605419
• Log P: 3.0605433
• 摩尔折射率: 103.4028 cm^3
• 极化性: 39.1817 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.66
• LOG S: -4.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5