N-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-methylthian-4-amine

• ChemBase编号: 367825
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(C1CCSCC1)C
• Canonical SMILES: COc1ccc(c(c1)CN(C1CCSCC1)C)n1cccn1
• InChI: InChI=1S/C17H23N3OS/c1-19(15-6-10-22-11-7-15)13-14-12-16(21-2)4-5-17(14)20-9-3-8-18-20/h3-5,8-9,12,15H,6-7,10-11,13H2,1-2H3
• InChIKey: UUVPXUXOWDEQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-N-methylthian-4-amine
• 别名: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66869223
• LogD (pH = 7.4): 0.6750022
• Log P: 2.69545
• 摩尔折射率: 93.8787 cm^3
• 极化性: 36.681797 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.97
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5