N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 434055
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21N3O2/c1-24-16-4-2-3-14(9-16)18-17(11-21-22-18)19(23)20-10-15-8-12-5-6-13(15)7-12/h2-6,9,11-13,15H,7-8,10H2,1H3,(H,20,23)(H,21,22)/t12-,13+,15+/m1/s1
• InChIKey: IAAXFPRGZWKXSK-IPYPFGDCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7603855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6452081
• LogD (pH = 7.4): 2.6433797
• Log P: 2.6452558
• 摩尔折射率: 94.5035 cm^3
• 极化性: 36.47993 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.96
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5