1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 379807
• 分子式: C16H19ClN6
• 平均质量: 330.81526
• 单一同位素质量: 330.13597232
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2c(c(n[nH]2)C)Cl)CC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C16H19ClN6/c1-11-15(17)13(19-18-11)10-22-8-5-12(6-9-22)16-21-20-14-4-2-3-7-23(14)16/h2-4,7,12H,5-6,8-10H2,1H3,(H,18,19)
• InChIKey: FEFSDZXPUOAGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 13.743356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43665951
• LogD (pH = 7.4): 0.9414131
• Log P: 1.0928614
• 摩尔折射率: 93.8934 cm^3
• 极化性: 34.254314 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.71
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3