4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 329992
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)NC(C)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)NC(C)C)Cn1ccnc1C
• InChI: InChI=1S/C18H29N7O/c1-5-25-16(12-24-11-8-19-14(24)4)21-22-17(25)15-6-9-23(10-7-15)18(26)20-13(2)3/h8,11,13,15H,5-7,9-10,12H2,1-4H3,(H,20,26)
• InChIKey: HYVFBJMQWYVMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-N-isopropylpiperidine-1-carboxamide
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-N-isopropylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.041619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0042654
• LogD (pH = 7.4): -0.22148556
• Log P: 8.1690034E-4
• 摩尔折射率: 102.2851 cm^3
• 极化性: 38.01436 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.61
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5