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

• ChemBase编号: 423211
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H28N8O/c19-6-7-25-13-17(21-23-25)18(27)20-11-14-10-16-12-24(8-9-26(16)22-14)15-4-2-1-3-5-15/h10,13,15H,1-9,11-12,19H2,(H,20,27)
• InChIKey: YCLLQAXTENEXGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.544542
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7873135
• LogD (pH = 7.4): -2.2500448
• Log P: 0.29229367
• 摩尔折射率: 125.3305 cm^3
• 极化性: 39.064 Å^3
• 极化表面积: 106.89 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: 6
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.67
• 极化表面积: 106.89 Å^2
• 可自由旋转的化学键: 6