[4-methyl-5-({1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 572446
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1CO)CC1CCN(c2nc(nc(n3nccc3)c2)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C18H24N8O/c1-13-20-15(11-16(21-13)26-7-3-6-19-26)25-8-4-14(5-9-25)10-17-22-23-18(12-27)24(17)2/h3,6-7,11,14,27H,4-5,8-10,12H2,1-2H3
• InChIKey: FPOLTDJQJQLHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-5-({1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [4-methyl-5-({1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1,2,4-triazol-3-yl]methanol
• 别名: [4-methyl-5-({1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.16778499
• LogD (pH = 7.4): 0.9481564
• Log P: 1.0252717
• 摩尔折射率: 105.7866 cm^3
• 极化性: 37.880222 Å^3
• 极化表面积: 97.78 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: 1
• Log P: 0.56
• LOG S: -2.36
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 5