3-cyclopropyl-5-[2-(furan-2-yl)-2-phenylethyl]-1H-1,2,4-triazole

• ChemBase编号: 449919
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1c(n[nH]c1CC(c1occc1)c1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)C(c1ccco1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C17H17N3O/c1-2-5-12(6-3-1)14(15-7-4-10-21-15)11-16-18-17(20-19-16)13-8-9-13/h1-7,10,13-14H,8-9,11H2,(H,18,19,20)
• InChIKey: CRQWTQXXHZUSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[2-(furan-2-yl)-2-phenylethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(furan-2-yl)-2-phenylethyl]-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[2-(2-furyl)-2-phenylethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.1229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.74632
• LogD (pH = 7.4): 3.7460263
• Log P: 3.7468307
• 摩尔折射率: 81.8182 cm^3
• 极化性: 30.544048 Å^3
• 极化表面积: 54.71 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.35
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5