2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 539551
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnc(cn1)C)Cn1cncc1
• InChI: InChI=1S/C19H24N8O/c1-3-27-17(12-25-9-6-20-13-25)23-24-18(27)15-4-7-26(8-5-15)19(28)16-11-21-14(2)10-22-16/h6,9-11,13,15H,3-5,7-8,12H2,1-2H3
• InChIKey: FLCYORAEGDFBIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3751802
• LogD (pH = 7.4): -0.9104205
• Log P: -0.84971124
• 摩尔折射率: 105.6798 cm^3
• 极化性: 38.967854 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.85
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5