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

• ChemBase编号: 345601
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2[nH]ccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1[nH]ccc1)Cn1cccn1
• InChI: InChI=1S/C18H23N7O/c1-2-25-16(13-24-10-4-9-20-24)21-22-17(25)14-6-11-23(12-7-14)18(26)15-5-3-8-19-15/h3-5,8-10,14,19H,2,6-7,11-13H2,1H3
• InChIKey: BYCSFUAOYAIFQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39067087
• LogD (pH = 7.4): 0.39094862
• Log P: 0.39095235
• 摩尔折射率: 111.4623 cm^3
• 极化性: 36.676533 Å^3
• 极化表面积: 84.63 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: -0.86
• LOG S: -2.35
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5