N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-4-(pyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 419880
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(NC(=O)N2CCN(c3nccnc3)CC2)n(ncc1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccnc1)Nc1ccnn1CC1CCCCC1
• InChI: InChI=1S/C19H27N7O/c27-19(25-12-10-24(11-13-25)18-14-20-8-9-21-18)23-17-6-7-22-26(17)15-16-4-2-1-3-5-16/h6-9,14,16H,1-5,10-13,15H2,(H,23,27)
• InChIKey: AMWBUZQLASZXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(cyclohexylmethyl)pyrazol-3-yl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-4-pyrazin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.229606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8533758
• LogD (pH = 7.4): 1.8535467
• Log P: 1.8535496
• 摩尔折射率: 115.8411 cm^3
• 极化性: 38.99515 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4