(1R,2R,4R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 727524
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H25N3O/c1-17(2,3)15-9-13(18-19-15)10-20(4)16(21)14-8-11-5-6-12(14)7-11/h5-6,9,11-12,14H,7-8,10H2,1-4H3,(H,18,19)/t11-,12+,14-/m1/s1
• InChIKey: NSWCQOYOWHHOFP-MBNYWOFBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413524
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.71339
• LogD (pH = 7.4): 2.7139456
• Log P: 2.7139528
• 摩尔折射率: 85.7435 cm^3
• 极化性: 32.341995 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.36
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4