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

• ChemBase编号: 662951
• 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)c2c([nH]cc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc[nH]c1C)Cn1cncn1
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(10-25-12-19-11-21-25)22-23-17(26)14-5-8-24(9-6-14)18(27)15-4-7-20-13(15)2/h4,7,11-12,14,20H,3,5-6,8-10H2,1-2H3
• InChIKey: DKDQGAXITCOLLM-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-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.022327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.016373018
• LogD (pH = 7.4): -0.016011713
• Log P: -0.016007094
• 摩尔折射率: 115.9086 cm^3
• 极化性: 37.58139 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: -1.06
• LOG S: -2.29
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5