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

• ChemBase编号: 792919
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2n(ccc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccn1C)Cn1cncn1
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(11-25-13-19-12-20-25)21-22-17(26)14-6-9-24(10-7-14)18(27)15-5-4-8-23(15)2/h4-5,8,12-14H,3,6-7,9-11H2,1-2H3
• InChIKey: QPSAOYYHNZLOGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.072257124
• LogD (pH = 7.4): -0.07189584
• Log P: -0.071891226
• 摩尔折射率: 115.5331 cm^3
• 极化性: 37.578205 Å^3
• 极化表面积: 86.66 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: 0
• Log P: -1.43
• LOG S: -1.98
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5