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

• ChemBase编号: 372096
• 分子式: C18H26FN7O
• 平均质量: 375.4437432
• 单一同位素质量: 375.21828671
• SMILES: n1c(N2CCC(Cc3n(c(nn3)CO)C)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C18H26FN7O/c1-24-15(22-23-16(24)12-27)10-13-4-8-26(9-5-13)18-20-11-14(19)17(21-18)25-6-2-3-7-25/h11,13,27H,2-10,12H2,1H3
• InChIKey: AGYSQEBVYDPLNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-({1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}methyl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (5-{[1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methyl}-4-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): 0.9955514
• LogD (pH = 7.4): 1.1176839
• Log P: 1.1195056
• 摩尔折射率: 104.619 cm^3
• 极化性: 37.2032 Å^3
• 极化表面积: 83.2 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.62
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5