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

• ChemBase编号: 629256
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C17H25N3O/c1-4-20-12(3)16(11(2)19-20)17(21)18-8-7-15-10-13-5-6-14(15)9-13/h5-6,13-15H,4,7-10H2,1-3H3,(H,18,21)/t13-,14+,15-/m1/s1
• InChIKey: ZVOMECCXKNGLIM-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-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.847837
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9474207
• LogD (pH = 7.4): 1.9478759
• Log P: 1.9478818
• 摩尔折射率: 97.6599 cm^3
• 极化性: 31.975655 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.03
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5