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

• ChemBase编号: 386277
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1n(cc(n1)CCCO)C1CCN(c2cc(n3ncc(c3)C)ncn2)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C18H24N8O/c1-14-10-21-26(11-14)18-9-17(19-13-20-18)24-6-4-16(5-7-24)25-12-15(22-23-25)3-2-8-27/h9-13,16,27H,2-8H2,1H3
• InChIKey: JXNVKEVGAUNJRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.960429
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2447193
• LogD (pH = 7.4): 1.6343473
• Log P: 1.6425971
• 摩尔折射率: 115.7103 cm^3
• 极化性: 37.880146 Å^3
• 极化表面积: 97.78 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: 1
• Log P: 0.52
• LOG S: -2.33
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 8