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

• ChemBase编号: 854436
• 分子式: C24H31ClN6OS
• 平均质量: 487.06054
• 单一同位素质量: 486.19685832
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)CCn1nc(cc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C)CCn1ccc(n1)C
• InChI: InChI=1S/C24H31ClN6OS/c1-17-11-13-30(29-17)14-12-22(32)26-18(2)23-27-28-24(33-16-19-7-4-3-5-8-19)31(23)21-10-6-9-20(25)15-21/h6,9-11,13,15,18-19H,3-5,7-8,12,14,16H2,1-2H3,(H,26,32)
• InChIKey: MRHIJZOSDXJIDU-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}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-(1-{4-(3-chlorophenyl)-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.402072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7592516
• LogD (pH = 7.4): 4.7603216
• Log P: 4.7603393
• 摩尔折射率: 156.4851 cm^3
• 极化性: 52.214355 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.37
• LOG S: -8.55
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9