N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-3-(4-methylphenyl)propanamide

• ChemBase编号: 692570
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n1(c(nnc1CCNC(=O)CCc1ccc(cc1)C)SCC1OCCC1)C
• Canonical SMILES: O=C(CCc1ccc(cc1)C)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C20H28N4O2S/c1-15-5-7-16(8-6-15)9-10-19(25)21-12-11-18-22-23-20(24(18)2)27-14-17-4-3-13-26-17/h5-8,17H,3-4,9-14H2,1-2H3,(H,21,25)
• InChIKey: XRMXDFBVUOYJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-3-(4-methylphenyl)propanamide
• 别名: 3-(4-methylphenyl)-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.423772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6364393
• LogD (pH = 7.4): 2.6364944
• Log P: 2.636495
• 摩尔折射率: 111.1235 cm^3
• 极化性: 42.04523 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -5.95
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9