N-[(1R,3R)-3-aminocyclopentyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 674328
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C13H17N5O2S/c14-8-1-2-9(5-8)17-12(19)11-4-3-10(20-11)6-21-13-15-7-16-18-13/h3-4,7-9H,1-2,5-6,14H2,(H,17,19)(H,15,16,18)/t8-,9-/m1/s1
• InChIKey: GAAIGUBOTHLCPE-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.805907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.504683
• LogD (pH = 7.4): -2.969263
• Log P: -1.8604449
• 摩尔折射率: 82.2171 cm^3
• 极化性: 30.54409 Å^3
• 极化表面积: 109.83 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: 3
• Log P: -0.86
• LOG S: -2.02
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 5