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

• ChemBase编号: 653308
• 分子式: C19H20ClFN4O
• 平均质量: 374.8397032
• 单一同位素质量: 374.13096718
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H20ClFN4O/c20-17-9-16(21)4-3-15(17)10-25-11-18(23-24-25)19(26)22-6-5-14-8-12-1-2-13(14)7-12/h1-4,9,11-14H,5-8,10H2,(H,22,26)/t12-,13+,14-/m1/s1
• InChIKey: YVUHJBNDCKHGAI-HZSPNIEDSA-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-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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-chloro-4-fluorobenzyl)-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): 3.7363362
• LogD (pH = 7.4): 3.7363183
• Log P: 3.7363367
• 摩尔折射率: 110.7889 cm^3
• 极化性: 36.9326 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: 3.79
• LOG S: -4.88
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6