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

• ChemBase编号: 675739
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(c2cc(C(=O)NCC[C@H]3[C@H]4C=C[C@H](C4)C3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H20N4O/c23-18(19-7-6-15-9-13-4-5-14(15)8-13)16-2-1-3-17(10-16)22-11-20-21-12-22/h1-5,10-15H,6-9H2,(H,19,23)/t13-,14+,15-/m1/s1
• InChIKey: VULQVDNRJCTHNX-QLFBSQMISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2308445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6348592
• LogD (pH = 7.4): 1.6349934
• Log P: 1.6349952
• 摩尔折射率: 102.4313 cm^3
• 极化性: 34.239895 Å^3
• 极化表面积: 59.81 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: 2.0
• LOG S: -3.16
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5