(1R,2S,4R)-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 585822
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)[C@@H]1[C@H]2C=C[C@@H](C1)C2)C
• Canonical SMILES: CN(C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H21N3O/c1-22(19(23)17-10-13-7-8-15(17)9-13)12-16-11-20-21-18(16)14-5-3-2-4-6-14/h2-8,11,13,15,17H,9-10,12H2,1H3,(H,20,21)/t13-,15+,17+/m1/s1
• InChIKey: AUYJCTYRPZIQOR-KMFMINBZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470883
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8960068
• LogD (pH = 7.4): 2.8961194
• Log P: 2.8961208
• 摩尔折射率: 92.3363 cm^3
• 极化性: 36.035255 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: 2.63
• LOG S: -3.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4