3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 590608
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1nc(cn1CC1CN(C(=O)c2n[nH]cc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCCC(C1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N6O/c25-18(16-8-9-19-20-16)23-10-4-5-14(11-23)12-24-13-17(21-22-24)15-6-2-1-3-7-15/h1-3,6-9,13-14H,4-5,10-12H2,(H,19,20)
• InChIKey: DWBOBTZGVMVOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[(4-phenyl-1,2,3-triazol-1-yl)methyl]-1-(1H-pyrazole-3-carbonyl)piperidine
• 别名: 3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1H-pyrazol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.321162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.353363
• LogD (pH = 7.4): 2.352856
• Log P: 2.3533723
• 摩尔折射率: 106.51 cm^3
• 极化性: 36.776386 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4