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

• ChemBase编号: 786589
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2[nH]ccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccc[nH]1)CN1CCCC1
• InChI: InChI=1S/C18H26N6O/c1-22-16(13-23-9-2-3-10-23)20-21-17(22)14-6-5-11-24(12-14)18(25)15-7-4-8-19-15/h4,7-8,14,19H,2-3,5-6,9-13H2,1H3
• InChIKey: BETBHFDUYFVLLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1442877
• LogD (pH = 7.4): 0.23340064
• Log P: 0.3849129
• 摩尔折射率: 99.1274 cm^3
• 极化性: 36.65662 Å^3
• 极化表面积: 70.05 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: -0.75
• LOG S: -2.37
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4