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

• ChemBase编号: 464735
• 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(Cc1ccc(cc1)O)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H30N4O2S/c1-18-6-3-4-7-20(18)17-31-24-26-25-23(28(24)15-22-8-5-13-30-22)16-27(2)14-19-9-11-21(29)12-10-19/h3-4,6-7,9-12,22,29H,5,8,13-17H2,1-2H3
• InChIKey: JHZWZGKPQMJKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({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: 4-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol
• 别名: 4-[(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: 9.489537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5928974
• LogD (pH = 7.4): 4.385001
• Log P: 4.418644
• 摩尔折射率: 128.7788 cm^3
• 极化性: 48.87013 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: -4.98
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9