(1R,2R,4R)-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 353203
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1(ncc(c1)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O/c23-19(18-9-15-6-7-17(18)8-15)20-10-16-11-21-22(13-16)12-14-4-2-1-3-5-14/h1-7,11,13,15,17-18H,8-10,12H2,(H,20,23)/t15-,17+,18-/m1/s1
• InChIKey: MBSSMXVVSVVNOY-BPQIPLTHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4473505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4874501
• LogD (pH = 7.4): 2.4875174
• Log P: 2.4875183
• 摩尔折射率: 102.504 cm^3
• 极化性: 34.57201 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: 1.9
• LOG S: -3.06
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5