{1-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 557671
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CO)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c25-12-14-11-24(22-20-14)15-6-8-23(9-7-15)18(26)16-10-19-21-17(16)13-4-2-1-3-5-13/h1-5,10-11,15,25H,6-9,12H2,(H,19,21)
• InChIKey: YJXMLOUUNSRKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• 别名: (1-{1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.81143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7794569
• LogD (pH = 7.4): 0.7793193
• Log P: 0.7794867
• 摩尔折射率: 108.4565 cm^3
• 极化性: 37.390182 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.86
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4