N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 858222
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N[C@H]1[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H23N3O3/c1-24-17-4-2-3-5-18(17)25-11-14-10-16(22-21-14)19(23)20-15-9-12-6-7-13(15)8-12/h2-5,10,12-13,15H,6-9,11H2,1H3,(H,20,23)(H,21,22)/t12-,13+,15+/m0/s1
• InChIKey: JMOKVMGNNBBZLI-GZBFAFLISA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.73
• LOG S: -3.17
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 94.3962 cm^3
• 极化性: 36.054825 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.109746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6095908
• LogD (pH = 7.4): 2.6015117
• Log P: 2.6096961