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

• ChemBase编号: 753104
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2[nH]ccc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H21N7O/c1-22-15(12-24-9-3-8-19-24)20-21-16(22)13-5-10-23(11-6-13)17(25)14-4-2-7-18-14/h2-4,7-9,13,18H,5-6,10-12H2,1H3
• InChIKey: XJXNTJPFUUPNDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 4-[4-methyl-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): 0.033854343
• LogD (pH = 7.4): 0.03414056
• Log P: 0.034144394
• 摩尔折射率: 106.7137 cm^3
• 极化性: 34.842262 Å^3
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.79
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4