N,5-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 834154
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1ncc(nc1)C)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C13H18N6O/c1-9(2)19-8-16-17-12(19)7-18(4)13(20)11-6-14-10(3)5-15-11/h5-6,8-9H,7H2,1-4H3
• InChIKey: BLORQOMLJPOIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,5-dimethylpyrazine-2-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,5-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9312229
• LogD (pH = 7.4): -0.9311106
• Log P: -0.9311092
• 摩尔折射率: 76.0102 cm^3
• 极化性: 27.84067 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.48
• LOG S: -2.1
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4