3-cyclohexyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 658170
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C19H24N6O/c26-19(15-13-21-24-18(15)14-7-2-1-3-8-14)20-11-6-10-17-23-22-16-9-4-5-12-25(16)17/h4-5,9,12-14H,1-3,6-8,10-11H2,(H,20,26)(H,21,24)
• InChIKey: RJBUCGPKURBUQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.341246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7454458
• LogD (pH = 7.4): 1.7452866
• Log P: 1.745784
• 摩尔折射率: 103.0028 cm^3
• 极化性: 37.423332 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.45
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6