2-methyl-5-{4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 845736
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)8-14-11-23(21-20-14)15-4-6-22(7-5-15)17(24)16-10-18-13(3)9-19-16/h9-12,15H,4-8H2,1-3H3
• InChIKey: MKLHORYLLVCBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-methyl-5-{4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-{[4-(4-isobutyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]carbonyl}-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7734684
• LogD (pH = 7.4): 0.7734743
• Log P: 0.77347434
• 摩尔折射率: 101.9849 cm^3
• 极化性: 34.459385 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: 0.12
• LOG S: -3.0
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4