N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 332710
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C16H23N7O/c1-12(2)23-13(3)18-15(20-23)19-16(24)22-10-8-21(9-11-22)14-4-6-17-7-5-14/h4-7,12H,8-11H2,1-3H3,(H,19,20,24)
• InChIKey: JIWZFEIIKYHQNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.646765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.178973
• LogD (pH = 7.4): 0.32726288
• Log P: 1.1619043
• 摩尔折射率: 105.4144 cm^3
• 极化性: 34.14311 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.26
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3