N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 761046
• 分子式: C15H27N7O2
• 平均质量: 337.42058
• 单一同位素质量: 337.22262314
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H27N7O2/c1-20-9-12(8-13(20)11-23)17-15(24)14-10-22(19-18-14)7-6-21-4-2-16-3-5-21/h10,12-13,16,23H,2-9,11H2,1H3,(H,17,24)/t12-,13+/m1/s1
• InChIKey: YOPPKQMXWFUSQY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.824843
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.9741564
• LogD (pH = 7.4): -3.963378
• Log P: -1.7003757
• 摩尔折射率: 102.2442 cm^3
• 极化性: 34.91267 Å^3
• 极化表面积: 98.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -2.01
• LOG S: -1.25
• 极化表面积: 98.55 Å^2
• 可自由旋转的化学键: 6