N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 693329
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nnc1)CNC(=O)c1sc(cc1)C1OCCC1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H24N4O2S/c23-18(16-9-8-15(25-16)14-7-4-10-24-14)19-11-17-21-20-12-22(17)13-5-2-1-3-6-13/h8-9,12-14H,1-7,10-11H2,(H,19,23)
• InChIKey: SSOMCESQGCUKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.703461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.175777
• LogD (pH = 7.4): 2.175887
• Log P: 2.1758888
• 摩尔折射率: 98.5069 cm^3
• 极化性: 36.816948 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5