2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-propyl-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 351189
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1ccncc1)CCC)C)c1ccccc1
• Canonical SMILES: CCCN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O/c1-4-14-25(16-19-10-12-23-13-11-19)22(27)15-21-17(2)24-26(18(21)3)20-8-6-5-7-9-20/h5-13H,4,14-16H2,1-3H3
• InChIKey: VCBOODHZKSHHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-propyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-propyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-propyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.943779
• LogD (pH = 7.4): 3.0526538
• Log P: 3.0542846
• 摩尔折射率: 108.8124 cm^3
• 极化性: 41.894657 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.24
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7