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

• ChemBase编号: 843665
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1ncccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C19H23N5OS/c1-23(14-16-8-6-7-11-20-16)15-18-21-22-19(24(18)2)26-13-12-25-17-9-4-3-5-10-17/h3-11H,12-15H2,1-2H3
• InChIKey: NBGYGCMAJVOXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(pyridin-2-ylmethyl)amine
• 别名: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2924113
• LogD (pH = 7.4): 2.4158409
• Log P: 2.4176674
• 摩尔折射率: 106.9165 cm^3
• 极化性: 40.793186 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 0.79
• LOG S: -3.49
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9