N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)propanamide

• ChemBase编号: 557277
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: n1(c(nnc1CNC(=O)CC)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: CCC(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C19H25FN4OS/c1-2-18(25)21-12-17-22-23-19(26-13-14-6-4-3-5-7-14)24(17)16-10-8-15(20)9-11-16/h8-11,14H,2-7,12-13H2,1H3,(H,21,25)
• InChIKey: UMHXTULGMRFESM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.824943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9599357
• LogD (pH = 7.4): 3.9599488
• Log P: 3.9599504
• 摩尔折射率: 114.3365 cm^3
• 极化性: 39.998505 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6