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

• ChemBase编号: 488697
• 分子式: C25H28N6O2S
• 平均质量: 476.59382
• 单一同位素质量: 476.19944517
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)CCn2ccc(n2)C)nnc1SCCc1ccccc1
• InChI: InChI=1S/C25H28N6O2S/c1-19-11-14-30(29-19)15-12-24(32)26-18-23-27-28-25(34-16-13-20-7-4-3-5-8-20)31(23)21-9-6-10-22(17-21)33-2/h3-11,14,17H,12-13,15-16,18H2,1-2H3,(H,26,32)
• InChIKey: BZMGNWVMIVFULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 极化性: 52.060566 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 13.170026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3276205
• LogD (pH = 7.4): 3.3286958
• Log P: 3.32871
• 摩尔折射率: 157.2722 cm^3

Provided by Chembridge

• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -7.16