3-cyclohexyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 519218
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H21N5O/c1-11-7-18-13(8-17-11)9-19-16(22)14-10-20-21-15(14)12-5-3-2-4-6-12/h7-8,10,12H,2-6,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: HGYAXMSKDLJHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.304971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0984559
• LogD (pH = 7.4): 1.0980512
• Log P: 1.0985888
• 摩尔折射率: 83.8823 cm^3
• 极化性: 31.634666 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.59
• LOG S: -2.74
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4