N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 500445
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21ClN4O/c20-17-4-2-1-3-16(17)11-24-12-18(22-23-24)19(25)21-8-7-15-10-13-5-6-14(15)9-13/h1-6,12-15H,7-11H2,(H,21,25)/t13-,14+,15-/m1/s1
• InChIKey: QNALJLABONRENH-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}-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(2-chlorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5936344
• LogD (pH = 7.4): 3.5936165
• Log P: 3.5936346
• 摩尔折射率: 110.5725 cm^3
• 极化性: 37.2134 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6