1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 531970
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: c1(C(=O)N2CCN(Cc3cc(n[nH]3)C3CC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C14H19N7O/c22-14(13-15-9-16-19-13)21-5-3-20(4-6-21)8-11-7-12(18-17-11)10-1-2-10/h7,9-10H,1-6,8H2,(H,17,18)(H,15,16,19)
• InChIKey: FKMHHVXQPUUNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.22678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.018404152
• LogD (pH = 7.4): 0.14393519
• Log P: 0.20681298
• 摩尔折射率: 83.6705 cm^3
• 极化性: 30.281765 Å^3
• 极化表面积: 93.8 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.86
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4