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

• ChemBase编号: 531240
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-22(4-2)17(24)12-23-11-16(20-21-23)18(25)19-8-7-15-10-13-5-6-14(15)9-13/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,19,25)/t13-,14+,15-/m1/s1
• InChIKey: QOPIFDJUKUVDJQ-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-[(diethylcarbamoyl)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-[(diethylcarbamoyl)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-(diethylamino)-2-oxoethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.714737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0971253
• LogD (pH = 7.4): 1.0971069
• Log P: 1.0971256
• 摩尔折射率: 108.3525 cm^3
• 极化性: 36.26551 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.04
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6