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

• ChemBase编号: 750723
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1(ncc(c1)CN(C1CCSCC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN(C1CCSCC1)C
• InChI: InChI=1S/C17H23N3OS/c1-19(15-7-9-22-10-8-15)12-14-11-18-20(13-14)16-5-3-4-6-17(16)21-2/h3-6,11,13,15H,7-10,12H2,1-2H3
• InChIKey: LOQVOJZRZHLDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylthian-4-amine
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-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): -0.37971082
• LogD (pH = 7.4): 1.3021739
• Log P: 2.69545
• 摩尔折射率: 93.8787 cm^3
• 极化性: 36.688496 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: 3.32
• LOG S: -3.34
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5