2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-phenylcycloprop-2-ene-1-carboxamide

• ChemBase编号: 343319
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: C1(=C(C1C(=O)NCc1ncc(nc1)C)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1C)c1ccccc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H17N3O/c1-11-8-19-14(9-18-11)10-20-17(21)16-12(2)15(16)13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3,(H,20,21)
• InChIKey: UDWHFWGBUNHYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-phenylcycloprop-2-ene-1-carboxamide
• IUPAC传统名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-phenylcycloprop-2-ene-1-carboxamide
• 别名: 2-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-3-phenyl-2-cyclopropene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.531256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87247735
• LogD (pH = 7.4): 0.872492
• Log P: 0.8724925
• 摩尔折射率: 80.9055 cm^3
• 极化性: 31.252846 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.79
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4