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

• ChemBase编号: 499883
• 分子式: C26H33N5O2S
• 平均质量: 479.63752
• 单一同位素质量: 479.23549632
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1ccc(NC(=O)C)cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H33N5O2S/c1-19-7-4-5-8-22(19)18-34-26-29-28-25(31(26)16-24-9-6-14-33-24)17-30(3)15-21-10-12-23(13-11-21)27-20(2)32/h4-5,7-8,10-13,24H,6,9,14-18H2,1-3H3,(H,27,32)
• InChIKey: VKPWAYYXIUABRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1485116
• LogD (pH = 7.4): 3.9309113
• Log P: 3.9599197
• 摩尔折射率: 141.6609 cm^3
• 极化性: 53.144234 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10