N,N-dimethyl-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine-2-carboxamide

• ChemBase编号: 565900
• 分子式: C21H20N6OS
• 平均质量: 404.4881
• 单一同位素质量: 404.14193029
• SMILES: n1n(ccc1c1cc(c2nc(C(=O)N(C)C)cnc2)ccc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cn1ccc(n1)c1cccc(c1)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C21H20N6OS/c1-14-23-17(13-29-14)12-27-8-7-18(25-27)15-5-4-6-16(9-15)19-10-22-11-20(24-19)21(28)26(2)3/h4-11,13H,12H2,1-3H3
• InChIKey: IROVLOHTWRDVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.302501
• LogD (pH = 7.4): 2.3035443
• Log P: 2.3035576
• 摩尔折射率: 122.4153 cm^3
• 极化性: 44.651257 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.41
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5