N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 387646
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H24N8O/c28-19(14-6-7-18-21-23-24-27(18)12-14)20-11-15-10-17-13-25(8-9-26(17)22-15)16-4-2-1-3-5-16/h6-7,10,12,16H,1-5,8-9,11,13H2,(H,20,28)
• InChIKey: RPQLQTQWWMVZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3888855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5935357
• LogD (pH = 7.4): 1.1154357
• Log P: 1.6001974
• 摩尔折射率: 128.5851 cm^3
• 极化性: 39.204678 Å^3
• 极化表面积: 93.24 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: 1
• Log P: 0.63
• LOG S: -2.51
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 4