4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 432649
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2n(ncc2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)n1nccc1CN1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C20H24N6/c1-2-4-18(5-3-1)26-19(8-11-21-26)14-24-12-9-17(10-13-24)25-15-20(22-23-25)16-6-7-16/h1-5,8,11,15-17H,6-7,9-10,12-14H2
• InChIKey: VPMUOMVJNFANON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-[(2-phenylpyrazol-3-yl)methyl]piperidine
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34845772
• LogD (pH = 7.4): 2.0928617
• Log P: 2.6884954
• 摩尔折射率: 113.612 cm^3
• 极化性: 39.417545 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.51
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5