N-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-4-(morpholine-4-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 459269
• 分子式: C16H27N7O3
• 平均质量: 365.43068
• 单一同位素质量: 365.21753776
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)N1CCN(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H27N7O3/c1-12(2)11-13-17-14(20-19-13)18-15(24)21-3-5-22(6-4-21)16(25)23-7-9-26-10-8-23/h12H,3-11H2,1-2H3,(H2,17,18,19,20,24)
• InChIKey: HIRVGBHWYNMMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-4-(morpholine-4-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-4-(morpholine-4-carbonyl)piperazine-1-carboxamide
• 别名: N-(5-isobutyl-4H-1,2,4-triazol-3-yl)-4-(morpholin-4-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.64836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5459729
• LogD (pH = 7.4): -0.5666144
• Log P: -0.5454005
• 摩尔折射率: 98.1185 cm^3
• 极化性: 36.016376 Å^3

Provided by Chembridge

• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.28