[(2,4-dimethoxy-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: 379093
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1c(c(c(cc1)OC)C)OC)C)CC1OCCC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C25H33N5O3S/c1-18-22(31-3)11-10-19(24(18)32-4)14-29(2)16-23-27-28-25(30(23)15-21-9-7-13-33-21)34-17-20-8-5-6-12-26-20/h5-6,8,10-12,21H,7,9,13-17H2,1-4H3
• InChIKey: MUAOCCOHUGVPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxy-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: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2,4-dimethoxy-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6621747
• LogD (pH = 7.4): 3.0552995
• Log P: 3.0631104
• 摩尔折射率: 137.1436 cm^3
• 极化性: 52.4074 Å^3
• 极化表面积: 74.53 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: 8
• 质子供体: 0
• Log P: 1.35
• LOG S: -4.66
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 9