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

• ChemBase编号: 319363
• 分子式: C15H14N6O
• 平均质量: 294.31126
• 单一同位素质量: 294.1229091
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C15H14N6O/c1-10-7-18-12(8-17-10)9-19-15(22)14-6-13(20-21-14)11-2-4-16-5-3-11/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: IIUDLVIXNVEQMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.333049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41986465
• LogD (pH = 7.4): -0.41590652
• Log P: -0.41087914
• 摩尔折射率: 80.5734 cm^3
• 极化性: 31.433283 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -1.8
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4