{1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 724383
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(n2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c25-12-14-11-24(22-19-14)15-6-8-23(9-7-15)18(26)17-10-16(20-21-17)13-4-2-1-3-5-13/h1-5,10-11,15,25H,6-9,12H2,(H,20,21)
• InChIKey: CHWYDMABUDITHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• 别名: (1-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• 极化性: 37.390434 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
• Acid pKa: 9.376957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6994117
• LogD (pH = 7.4): 0.6950439
• Log P: 0.69948786
• 摩尔折射率: 108.334 cm^3

Provided by Chembridge

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