2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 607896
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(CC(=O)N(Cc2c(ccs2)C)Cc2ncccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(N(Cc1sccc1C)Cc1ccccn1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H22N4OS/c1-13-7-9-25-18(13)12-23(11-16-6-4-5-8-20-16)19(24)10-17-14(2)21-22-15(17)3/h4-9H,10-12H2,1-3H3,(H,21,22)
• InChIKey: SYLGNOZOWXIMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.11121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6048176
• LogD (pH = 7.4): 2.6253014
• Log P: 2.6255677
• 摩尔折射率: 100.887 cm^3
• 极化性: 37.930172 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.2
• LOG S: -2.36
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6