3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 720491
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(ncnc1)c1cc(NC(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cncn1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H21N5O/c24-18(20-7-6-15-9-13-4-5-14(15)8-13)22-16-2-1-3-17(10-16)23-12-19-11-21-23/h1-5,10-15H,6-9H2,(H2,20,22,24)/t13-,14+,15-/m1/s1
• InChIKey: APSQGEHJEKUYLJ-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[3-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.32331
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.285008
• LogD (pH = 7.4): 2.285104
• Log P: 2.2851057
• 摩尔折射率: 96.2638 cm^3
• 极化性: 35.568558 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.74
• LOG S: -3.9
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5