N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-chloro-5-(trifluoromethyl)benzamide

• ChemBase编号: 764281
• 分子式: C23H22ClF3N4O2S
• 平均质量: 510.9595896
• 单一同位素质量: 510.1104093
• SMILES: n1(c(nnc1CNC(=O)c1cc(C(F)(F)F)ccc1Cl)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C23H22ClF3N4O2S/c24-19-9-8-16(23(25,26)27)11-18(19)21(32)28-12-20-29-30-22(34-14-17-7-4-10-33-17)31(20)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,28,32)
• InChIKey: NNXXOZSCCJRCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-chloro-5-(trifluoromethyl)benzamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-chloro-5-(trifluoromethyl)benzamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-chloro-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.071159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.667667
• LogD (pH = 7.4): 4.667692
• Log P: 4.667693
• 摩尔折射率: 128.1216 cm^3
• 极化性: 47.15865 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -7.13
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8