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

• ChemBase编号: 615701
• 分子式: C22H29ClN4OS
• 平均质量: 433.00986
• 单一同位素质量: 432.17506025
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)CCC=C)C)c1cc(Cl)ccc1
• Canonical SMILES: C=CCCC(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C
• InChI: InChI=1S/C22H29ClN4OS/c1-3-4-13-20(28)24-16(2)21-25-26-22(29-15-17-9-6-5-7-10-17)27(21)19-12-8-11-18(23)14-19/h3,8,11-12,14,16-17H,1,4-7,9-10,13,15H2,2H3,(H,24,28)
• InChIKey: JKSADICZNIGJLM-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}pent-4-enamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}pent-4-enamide
• 别名: N-(1-{4-(3-chlorophenyl)-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-pentenamide

理论计算性质

JChem

• Acid pKa: 12.566556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.575194
• LogD (pH = 7.4): 5.575204
• Log P: 5.5752068
• 摩尔折射率: 132.6649 cm^3
• 极化性: 47.486076 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -7.72
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9