3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase编号: 828213
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(Cn2nnc(c2)C(C)(C)C)CCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C18H24N8O/c1-18(2,3)14-12-25(23-21-14)11-13-6-4-8-24(10-13)16(27)15-20-17-19-7-5-9-26(17)22-15/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3
• InChIKey: WESLLCRESYHEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4545286
• LogD (pH = 7.4): 2.454532
• Log P: 2.4545321
• 摩尔折射率: 123.9321 cm^3
• 极化性: 37.553192 Å^3
• 极化表面积: 94.1 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: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 4