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

• ChemBase编号: 517369
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(n2nnc(c2)C(O)C)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C20H26N6O/c1-15(27)19-14-26(23-21-19)18-8-10-25(11-9-18)13-17-12-24(2)22-20(17)16-6-4-3-5-7-16/h3-7,12,14-15,18,27H,8-11,13H2,1-2H3
• InChIKey: FOQPAKOLHGGFSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8744265
• LogD (pH = 7.4): 0.8448613
• Log P: 2.1153314
• 摩尔折射率: 127.8373 cm^3
• 极化性: 41.434387 Å^3
• 极化表面积: 72.0 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: 0.5
• LOG S: -1.29
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5