2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-fluoro-4-methoxypyrimidine

• ChemBase编号: 749511
• 分子式: C18H23FN8O
• 平均质量: 386.4266232
• 单一同位素质量: 386.19788562
• SMILES: c1(n(c(nn1)C1CCN(c2nc(c(cn2)F)OC)CC1)CC)Cn1nccc1
• Canonical SMILES: COc1nc(ncc1F)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C18H23FN8O/c1-3-27-15(12-26-8-4-7-21-26)23-24-16(27)13-5-9-25(10-6-13)18-20-11-14(19)17(22-18)28-2/h4,7-8,11,13H,3,5-6,9-10,12H2,1-2H3
• InChIKey: PFWVVLGNZRTXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-fluoro-4-methoxypyrimidine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-5-fluoro-4-methoxypyrimidine
• 别名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-fluoro-4-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5342253
• LogD (pH = 7.4): 1.5358615
• Log P: 1.5358824
• 摩尔折射率: 115.9862 cm^3
• 极化性: 37.672092 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: 2.86
• LOG S: -4.46
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6