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

• ChemBase编号: 396444
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(O)cccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1ccccc1O)Cc1nnc(n1CC1CCCO1)SCc1ccccc1C
• InChI: InChI=1S/C24H30N4O2S/c1-18-8-3-4-10-20(18)17-31-24-26-25-23(28(24)15-21-11-7-13-30-21)16-27(2)14-19-9-5-6-12-22(19)29/h3-6,8-10,12,21,29H,7,11,13-17H2,1-2H3
• InChIKey: GYIRHAQKVGHMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.742132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.184993
• LogD (pH = 7.4): 4.313873
• Log P: 4.418644
• 摩尔折射率: 128.7788 cm^3
• 极化性: 48.870373 Å^3
• 极化表面积: 63.41 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: 2.12
• LOG S: -4.87
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9