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

• ChemBase编号: 592941
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H32N6O/c1-15(2)19-12-20(25(3)24-19)21(28)22-13-16-11-18-14-26(9-10-27(18)23-16)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,22,28)
• InChIKey: FUXYRXDIBBSFQZ-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-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2328205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29945514
• LogD (pH = 7.4): 2.008502
• Log P: 2.4932642
• 摩尔折射率: 133.0661 cm^3
• 极化性: 41.986843 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.39
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5