{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 634802
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: n1(c(c(cn1)C(NCc1sc(cc1)C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc(s1)C)C
• InChI: InChI=1S/C19H23N3OS/c1-13-5-10-18(24-13)11-20-14(2)19-12-21-22(15(19)3)16-6-8-17(23-4)9-7-16/h5-10,12,14,20H,11H2,1-4H3
• InChIKey: VKPNQDBANHPQAA-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}[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}[(5-methylthiophen-2-yl)methyl]amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(5-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6351098
• LogD (pH = 7.4): 3.3381019
• Log P: 4.3590937
• 摩尔折射率: 100.2582 cm^3
• 极化性: 38.740402 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: 3.87
• LOG S: -4.98
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5