N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 519710
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: n1c(cc([nH]1)CN(C(=O)c1nccnc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cnccn1)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C16H15N5O/c1-21(16(22)15-10-17-7-8-18-15)11-13-9-14(20-19-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: VCOKVBKVGGRBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]pyrazine-2-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.114527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2033479
• LogD (pH = 7.4): 1.203476
• Log P: 1.2034776
• 摩尔折射率: 83.1857 cm^3
• 极化性: 32.40541 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.9
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4