{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(thiophen-3-ylmethyl)amine

• ChemBase编号: 560992
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: n1(c(c(cn1)C(NCc1cscc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cscc1)C
• InChI: InChI=1S/C18H21N3OS/c1-13(19-10-15-8-9-23-12-15)18-11-20-21(14(18)2)16-4-6-17(22-3)7-5-16/h4-9,11-13,19H,10H2,1-3H3
• InChIKey: LQNVJTQPIMNKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(thiophen-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}(thiophen-3-ylmethyl)amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-(3-thienylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85476536
• LogD (pH = 7.4): 2.5571551
• Log P: 3.5807934
• 摩尔折射率: 95.4178 cm^3
• 极化性: 36.975296 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.37
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5