2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypyrazine

• ChemBase编号: 386435
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(c2c(nccn2)OC)CC1)Cn1cncc1)CC
• Canonical SMILES: COc1nccnc1N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-3-26-15(12-24-11-8-19-13-24)22-23-16(26)14-4-9-25(10-5-14)17-18(27-2)21-7-6-20-17/h6-8,11,13-14H,3-5,9-10,12H2,1-2H3
• InChIKey: UCDRIROBRBLFEU-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]piperidin-1-yl}-3-methoxypyrazine
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypyrazine
• 别名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.05189323
• LogD (pH = 7.4): 0.4136441
• Log P: 0.47436348
• 摩尔折射率: 104.1073 cm^3
• 极化性: 37.942745 Å^3
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.22
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6