N-[(5-methylpyrazin-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 858614
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1(nccc1)Cc1cc(C(=O)NCc2ncc(nc2)C)ccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H17N5O/c1-13-9-19-16(10-18-13)11-20-17(23)15-5-2-4-14(8-15)12-22-7-3-6-21-22/h2-10H,11-12H2,1H3,(H,20,23)
• InChIKey: XPQBTQCSWJBCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.714629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70172715
• LogD (pH = 7.4): 0.7018639
• Log P: 0.7018657
• 摩尔折射率: 97.9172 cm^3
• 极化性: 32.728695 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: 0.76
• LOG S: -2.09
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5