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

• ChemBase编号: 706368
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cc(c(cc1)OC)C)C)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1C)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C24H31N5O2S/c1-18-13-19(9-10-22(18)30-3)14-28(2)16-23-26-27-24(29(23)15-21-8-6-12-31-21)32-17-20-7-4-5-11-25-20/h4-5,7,9-11,13,21H,6,8,12,14-17H2,1-3H3
• InChIKey: KOXMZRVLVUWFGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3375814
• LogD (pH = 7.4): 3.187587
• Log P: 3.2207816
• 摩尔折射率: 130.6804 cm^3
• 极化性: 49.884785 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 1.26
• LOG S: -4.66
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 9