{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 556940
• 分子式: C22H22N4S
• 平均质量: 374.50188
• 单一同位素质量: 374.15651772
• SMILES: n1(nccc1)Cc1cc(CN(Cc2cscc2)Cc2cnccc2)ccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cscc1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H22N4S/c1-4-19(12-20(5-1)17-26-10-3-9-24-26)14-25(16-22-7-11-27-18-22)15-21-6-2-8-23-13-21/h1-13,18H,14-17H2
• InChIKey: AQBWEWYAPJSAMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.919103
• LogD (pH = 7.4): 3.6182022
• Log P: 4.0786915
• 摩尔折射率: 122.2908 cm^3
• 极化性: 42.48336 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.56
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8