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

• ChemBase编号: 710145
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1(ncc(c1)CN(C(=O)CCc1sccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCc1cccs1)C
• InChI: InChI=1S/C19H21N3O2S/c1-21(19(23)9-8-18-7-4-10-25-18)13-15-12-20-22(14-15)16-5-3-6-17(11-16)24-2/h3-7,10-12,14H,8-9,13H2,1-2H3
• InChIKey: OOGDBCSNTXFCMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.44
• LOG S: -3.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 100.0636 cm^3
• 极化性: 38.578148 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2614427
• LogD (pH = 7.4): 3.2614737
• Log P: 3.2614741