3-{5-[(1S,3R)-3-aminocyclopentyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 658631
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(nn(c1[C@@H]1C[C@H](N)CC1)c1cc(C(=O)O)ccc1)c1oc(cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)c1nc(nn1c1cccc(c1)C(=O)O)c1ccc(o1)C
• InChI: InChI=1S/C19H20N4O3/c1-11-5-8-16(26-11)17-21-18(12-6-7-14(20)9-12)23(22-17)15-4-2-3-13(10-15)19(24)25/h2-5,8,10,12,14H,6-7,9,20H2,1H3,(H,24,25)/t12-,14+/m0/s1
• InChIKey: GWLPZIDAVWFPDN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1S,3R)-3-aminocyclopentyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 3-{5-[(1S,3R)-3-aminocyclopentyl]-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl}benzoic acid
• 别名: 3-[5-[(1S*,3R*)-3-aminocyclopentyl]-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]benzoic acid

理论计算性质

JChem

• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.9315758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26459822
• LogD (pH = 7.4): 0.27325523
• Log P: 0.27338964
• 摩尔折射率: 108.1706 cm^3
• 极化性: 37.694572 Å^3

Provided by Chembridge

• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.12