3,3-dimethyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 667984
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C16H23N3O/c1-10-7-13(19-18-10)9-17-14(20)16-6-5-12(8-16)15(3,4)11(16)2/h7,12H,2,5-6,8-9H2,1,3-4H3,(H,17,20)(H,18,19)
• InChIKey: FLVLGKLEJQAQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 3,3-dimethyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• 别名: 3,3-dimethyl-2-methylene-N-[(3-methyl-1H-pyrazol-5-yl)methyl]bicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.119661
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8469146
• LogD (pH = 7.4): 1.8480817
• Log P: 1.8480967
• 摩尔折射率: 79.33 cm^3
• 极化性: 30.501373 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.55
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3