4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 747868
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(n2nnc(c2)C2CC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C17H24N6O/c1-3-22-16(10-12(2)19-22)17(24)21-8-6-14(7-9-21)23-11-15(18-20-23)13-4-5-13/h10-11,13-14H,3-9H2,1-2H3
• InChIKey: WAPQGMRCLJIUGK-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-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8751942
• LogD (pH = 7.4): 0.87530917
• Log P: 0.87531066
• 摩尔折射率: 113.8229 cm^3
• 极化性: 34.098244 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.09
• LOG S: -2.98
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4