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

• ChemBase编号: 734362
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1n(cc(n1)CCO)C1CCN(c2cc(n3ncc(c3)C)ncn2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C17H22N8O/c1-13-9-20-25(10-13)17-8-16(18-12-19-17)23-5-2-15(3-6-23)24-11-14(4-7-26)21-22-24/h8-12,15,26H,2-7H2,1H3
• InChIKey: VFVFUTPQPAHIKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9560586
• LogD (pH = 7.4): 1.3456861
• Log P: 1.3539358
• 摩尔折射率: 110.9553 cm^3
• 极化性: 36.0462 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: 0.14
• LOG S: -3.21
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 5