4-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 567072
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c[nH]nc2)CC1)CN1CC(CC1)(C)C
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCC(CC1)Cn1nnc(c1)CN1CCC(C1)(C)C
• InChI: InChI=1S/C19H29N7O/c1-19(2)5-8-24(14-19)12-17-13-26(23-22-17)11-15-3-6-25(7-4-15)18(27)16-9-20-21-10-16/h9-10,13,15H,3-8,11-12,14H2,1-2H3,(H,20,21)
• InChIKey: DHLSLLOOBHGAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}methyl)-1-(1H-pyrazole-4-carbonyl)piperidine
• 别名: 4-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-(1H-pyrazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.9748335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9508021
• LogD (pH = 7.4): 0.6952651
• Log P: 1.0645294
• 摩尔折射率: 116.6478 cm^3
• 极化性: 39.447933 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.6
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5