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

• ChemBase编号: 748946
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]ccc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc[nH]1)CN1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-2-25-17(14-23-10-3-4-11-23)21-22-18(25)15-7-12-24(13-8-15)19(26)16-6-5-9-20-16/h5-6,9,15,20H,2-4,7-8,10-14H2,1H3
• InChIKey: JNMFFJBEKVGCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 4-[4-ethyl-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: 13.760786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96310437
• LogD (pH = 7.4): 0.42815682
• Log P: 0.5858134
• 摩尔折射率: 104.03 cm^3
• 极化性: 38.494602 Å^3
• 极化表面积: 70.05 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: -0.27
• LOG S: -2.88
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5