1-(3-propyl-1H-pyrazole-5-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 713352
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)c2[nH]nc(c2)CCC)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H22N6O/c1-2-5-14-12-15(20-19-14)18(25)23-10-7-13(8-11-23)17-22-21-16-6-3-4-9-24(16)17/h3-4,6,9,12-13H,2,5,7-8,10-11H2,1H3,(H,19,20)
• InChIKey: ZSSBHKFVBDEDAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.58
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.07

JChem

• 摩尔折射率: 98.6456 cm^3
• 极化性: 35.587524 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.7690935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9901813
• LogD (pH = 7.4): 0.9887058
• Log P: 0.9905169