1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 534059
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2n3c(nn2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H20N6O/c25-18(16-13-4-3-5-14(13)19-21-16)23-10-7-12(8-11-23)17-22-20-15-6-1-2-9-24(15)17/h1-2,6,9,12H,3-5,7-8,10-11H2,(H,19,21)
• InChIKey: NEBYVWKNSSPGOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-4-yl][1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 13.947941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.951476
• LogD (pH = 7.4): 0.951668
• Log P: 0.95167065
• 摩尔折射率: 97.4894 cm^3
• 极化性: 34.794323 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.22
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2