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

• ChemBase编号: 795627
• 分子式: C21H29ClN4OS
• 平均质量: 420.99916
• 单一同位素质量: 420.17506025
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C(C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(C(C)C)NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C
• InChI: InChI=1S/C21H29ClN4OS/c1-14(2)20(27)23-15(3)19-24-25-21(28-13-16-8-5-4-6-9-16)26(19)18-11-7-10-17(22)12-18/h7,10-12,14-16H,4-6,8-9,13H2,1-3H3,(H,23,27)
• InChIKey: DPQAYACNNWDKCY-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}-2-methylpropanamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-2-methylpropanamide
• 别名: N-(1-{4-(3-chlorophenyl)-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.486188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.5330305
• LogD (pH = 7.4): 5.5330405
• Log P: 5.533044
• 摩尔折射率: 127.9933 cm^3
• 极化性: 45.886585 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -7.29
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6