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

• ChemBase编号: 495926
• 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)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1nn2c(n1)nccc2)C
• InChI: InChI=1S/C18H24N8O/c1-13(2)9-15-12-25(23-21-15)11-14-5-3-7-24(10-14)17(27)16-20-18-19-6-4-8-26(18)22-16/h4,6,8,12-14H,3,5,7,9-11H2,1-2H3
• InChIKey: PGOJTSNASJAGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methylpropyl)-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-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({3-[(4-isobutyl-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): 2.0561218
• LogD (pH = 7.4): 2.0561264
• Log P: 2.0561264
• 摩尔折射率: 124.0062 cm^3
• 极化性: 37.553974 Å^3
• 极化表面积: 94.1 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: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.48
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 5