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

• ChemBase编号: 485449
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1c(cnn1CCC)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H25N3O/c1-3-8-20-12(2)16(11-19-20)17(21)18-7-6-15-10-13-4-5-14(15)9-13/h4-5,11,13-15H,3,6-10H2,1-2H3,(H,18,21)/t13-,14+,15-/m1/s1
• InChIKey: LDYSXLXHDPSHQU-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}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.770986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3389895
• LogD (pH = 7.4): 2.3390334
• Log P: 2.339034
• 摩尔折射率: 97.5924 cm^3
• 极化性: 32.0555 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.1
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6