5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase编号: 539950
• 分子式: C13H17N3
• 平均质量: 215.29418
• 单一同位素质量: 215.14224756
• SMILES: n1c(n[nH]c1C[C@H]1[C@H]2C=C[C@@H](C1)C2)C1CC1
• Canonical SMILES: C1=C[C@H]2C[C@@H]1C[C@H]2Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H17N3/c1-2-10-5-8(1)6-11(10)7-12-14-13(16-15-12)9-3-4-9/h1-2,8-11H,3-7H2,(H,14,15,16)/t8-,10+,11+/m1/s1
• InChIKey: KSAQHKHFEKUNSN-MIMYLULJSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-cyclopropyl-2H-1,2,4-triazole
• 别名: 5-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-cyclopropyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.3561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6662965
• LogD (pH = 7.4): 2.6664677
• Log P: 2.6669424
• 摩尔折射率: 64.9717 cm^3
• 极化性: 23.921827 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.1
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3