{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 344272
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: n1(ncc(c1)CN(Cc1sccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cccs1)C
• InChI: InChI=1S/C17H19N3OS/c1-19(13-17-7-4-8-22-17)11-14-10-18-20(12-14)15-5-3-6-16(9-15)21-2/h3-10,12H,11,13H2,1-2H3
• InChIKey: ABFDKBQWCIKITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2380459
• LogD (pH = 7.4): 2.9602308
• Log P: 3.4801443
• 摩尔折射率: 90.9281 cm^3
• 极化性: 35.21801 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.07
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6