4-methoxy-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: 776319
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(ccc(c1)OC)O)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C)O
• InChI: InChI=1S/C25H32N4O3S/c1-18-7-4-5-8-19(18)17-33-25-27-26-24(29(25)15-22-9-6-12-32-22)16-28(2)14-20-13-21(31-3)10-11-23(20)30/h4-5,7-8,10-11,13,22,30H,6,9,12,14-17H2,1-3H3
• InChIKey: NWOGVZBOPSZMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-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: 4-methoxy-2-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol
• 别名: 4-methoxy-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: 9.140227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2271717
• LogD (pH = 7.4): 4.201245
• Log P: 4.2609725
• 摩尔折射率: 135.242 cm^3
• 极化性: 51.385994 Å^3
• 极化表面积: 72.64 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: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.92
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9