3-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-yl]-1H-1,2,4-triazole

• ChemBase编号: 511586
• 分子式: C15H21N3
• 平均质量: 243.34734
• 单一同位素质量: 243.17354769
• SMILES: [C@]12(c3nc(n[nH]3)C3CC3)C(=C)C([C@H](C1)CC2)(C)C
• Canonical SMILES: C=C1C(C)(C)[C@@H]2C[C@]1(CC2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H21N3/c1-9-14(2,3)11-6-7-15(9,8-11)13-16-12(17-18-13)10-4-5-10/h10-11H,1,4-8H2,2-3H3,(H,16,17,18)/t11-,15-/m0/s1
• InChIKey: RGPFPLUWKRHKFY-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-yl]-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.158139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7005951
• LogD (pH = 7.4): 3.6338353
• Log P: 3.7015727
• 摩尔折射率: 72.5822 cm^3
• 极化性: 27.684492 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.26
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2