1-ethyl-3,5-dimethyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 735199
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1c(C)nn(c1C)CC)CC#Cc1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-5-14-22(15-10-13-18-11-8-7-9-12-18)20(24)19-16(3)21-23(6-2)17(19)4/h7-9,11-12H,5-6,14-15H2,1-4H3
• InChIKey: UTBNQGZOIJZNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3,5-dimethyl-N-(3-phenylprop-2-yn-1-yl)-N-propylpyrazole-4-carboxamide
• 别名: 1-ethyl-3,5-dimethyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4640317
• LogD (pH = 7.4): 3.4644794
• Log P: 3.4644852
• 摩尔折射率: 107.8401 cm^3
• 极化性: 36.640247 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.19
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7