1-methyl-3-phenyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 647781
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1cc(nn1C)c1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C18H19N5O/c1-13(10-15-12-19-8-9-20-15)21-18(24)17-11-16(22-23(17)2)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H,21,24)
• InChIKey: PAOSJYOLEGGHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-phenyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrazole-3-carboxamide
• 别名: 1-methyl-N-(1-methyl-2-pyrazin-2-ylethyl)-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.777369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4526682
• LogD (pH = 7.4): 1.4526867
• Log P: 1.4526869
• 摩尔折射率: 102.473 cm^3
• 极化性: 36.01296 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5