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

• ChemBase编号: 842933
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2c[nH]cc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1c[nH]cc1)Cn1cccn1
• InChI: InChI=1S/C17H21N7O/c1-22-15(12-24-9-3-6-19-24)20-21-16(22)14-4-2-8-23(11-14)17(25)13-5-7-18-10-13/h3,5-7,9-10,14,18H,2,4,8,11-12H2,1H3
• InChIKey: IQSPVSFCQHWBLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.706991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26976693
• LogD (pH = 7.4): 0.27004713
• Log P: 0.27005073
• 摩尔折射率: 106.6822 cm^3
• 极化性: 34.841637 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: -0.98
• LOG S: -2.15
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4