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

• ChemBase编号: 398683
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N[C@@H]1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H25N7O2/c16-14(23)11-2-1-3-12(11)18-15(24)13-10-22(20-19-13)9-8-21-6-4-17-5-7-21/h10-12,17H,1-9H2,(H2,16,23)(H,18,24)/t11-,12+/m1/s1
• InChIKey: OTQVFMRCDGDOPL-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8321495
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.257142
• LogD (pH = 7.4): -2.934651
• Log P: -1.1104759
• 摩尔折射率: 100.0173 cm^3
• 极化性: 33.996716 Å^3
• 极化表面积: 118.17 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: 6
• 质子供体: 3
• Log P: -2.43
• LOG S: -0.88
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 6