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

• ChemBase编号: 469790
• 分子式: C20H27ClN4OS
• 平均质量: 406.97258
• 单一同位素质量: 406.15941018
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)CC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCC(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C
• InChI: InChI=1S/C20H27ClN4OS/c1-3-18(26)22-14(2)19-23-24-20(27-13-15-8-5-4-6-9-15)25(19)17-11-7-10-16(21)12-17/h7,10-12,14-15H,3-6,8-9,13H2,1-2H3,(H,22,26)
• InChIKey: CXDAYWCAAWYZGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.502039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9900446
• LogD (pH = 7.4): 4.990054
• Log P: 4.9900575
• 摩尔折射率: 123.4188 cm^3
• 极化性: 44.045998 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: 4.21
• LOG S: -7.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6