1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 761467
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(C(=O)c2nc[nH]n2)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1nc[nH]n1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H23N7O2/c1-11-13(12(2)21(3)20-11)4-5-14(24)22-6-8-23(9-7-22)16(25)15-17-10-18-19-15/h10H,4-9H2,1-3H3,(H,17,18,19)
• InChIKey: YTAMFSGTQZJVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(1H-1,2,4-triazol-3-ylcarbonyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 8.226204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3816275
• LogD (pH = 7.4): -0.43754083
• Log P: -0.3783073
• 摩尔折射率: 105.741 cm^3
• 极化性: 34.25509 Å^3
• 极化表面积: 100.01 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: 1
• Log P: -1.18
• LOG S: -2.02
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4