({4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 663717
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]ccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc[nH]1)CN(C)C
• InChI: InChI=1S/C17H26N6O/c1-4-23-15(12-21(2)3)19-20-16(23)13-7-10-22(11-8-13)17(24)14-6-5-9-18-14/h5-6,9,13,18H,4,7-8,10-12H2,1-3H3
• InChIKey: UHVNQUYAAKENIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

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): -0.8545769
• LogD (pH = 7.4): 0.12920341
• Log P: 0.18001594
• 摩尔折射率: 96.489 cm^3
• 极化性: 35.541615 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: -0.97
• LOG S: -2.09
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5