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

• ChemBase编号: 863970
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1ccc(C(=O)OC)cc1)C)CC1OCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C26H32N4O3S/c1-19-7-4-5-8-22(19)18-34-26-28-27-24(30(26)16-23-9-6-14-33-23)17-29(2)15-20-10-12-21(13-11-20)25(31)32-3/h4-5,7-8,10-13,23H,6,9,14-18H2,1-3H3
• InChIKey: YEULDTTXAMUVDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.12542
• LogD (pH = 7.4): 4.709658
• Log P: 4.725686
• 摩尔折射率: 138.8232 cm^3
• 极化性: 52.683517 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.76
• LOG S: -5.32
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10