3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 837263
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(nc[nH]n1)NC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(Nc1n[nH]cn1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C14H21N5O/c1-14(2)10-4-3-9(11(14)7-10)5-6-15-13(20)18-12-16-8-17-19-12/h3,8,10-11H,4-7H2,1-2H3,(H3,15,16,17,18,19,20)/t10-,11-/m0/s1
• InChIKey: YWZZSMATCAMMMG-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 3-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(1H-1,2,4-triazol-3-yl)urea
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-N'-1H-1,2,4-triazol-3-ylurea

理论计算性质

Provided by Chembridge

• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 3.28
• LOG S: -4.01

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.837144
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7254698
• LogD (pH = 7.4): 1.7103993
• Log P: 1.7256657
• 摩尔折射率: 80.2926 cm^3
• 极化性: 29.011658 Å^3
• 极化表面积: 82.7 Å^2