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

• ChemBase编号: 654015
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(Cn2nnc(c2)C2CCCC2)CCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCCC(C1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C19H24N8O/c28-18(17-21-19-20-8-4-10-27(19)23-17)25-9-3-5-14(11-25)12-26-13-16(22-24-26)15-6-1-2-7-15/h4,8,10,13-15H,1-3,5-7,9,11-12H2
• InChIKey: QMVAWMZYRQZNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopentyl-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-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({3-[(4-cyclopentyl-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): 2.234658
• LogD (pH = 7.4): 2.2346618
• Log P: 2.234662
• 摩尔折射率: 126.8309 cm^3
• 极化性: 38.669514 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: 0.93
• LOG S: -2.77
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 4