4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 767827
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]nc(c2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1[nH]nc(c1)C)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(11-24-9-6-19-12-24)22-23-17(26)14-4-7-25(8-5-14)18(27)15-10-13(2)20-21-15/h6,9-10,12,14H,3-5,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: GFDZLHLQYMWXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.848075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1016828
• LogD (pH = 7.4): -0.63825125
• Log P: -0.5760316
• 摩尔折射率: 103.9305 cm^3
• 极化性: 37.57165 Å^3
• 极化表面积: 97.52 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: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.31
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5