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

• ChemBase编号: 678322
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C12H21N5O2/c1-8(2)17-9(3)13-11(15-17)14-12(19)16-6-4-10(18)5-7-16/h8,10,18H,4-7H2,1-3H3,(H,14,15,19)
• InChIKey: LCQYQFQOEMBNMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.650123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.04060413
• LogD (pH = 7.4): -0.040626682
• Log P: -0.040603478
• 摩尔折射率: 84.747 cm^3
• 极化性: 26.81363 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.02
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 2