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

• ChemBase编号: 367651
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(ncc(c1)C(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21N3O2/c1-24-18-5-3-2-4-17(18)22-12-16(11-21-22)19(23)20-10-15-9-13-6-7-14(15)8-13/h2-7,11-15H,8-10H2,1H3,(H,20,23)/t13-,14+,15+/m1/s1
• InChIKey: UJFNLJJKGJUHAZ-ILXRZTDVSA-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]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.307528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3938096
• LogD (pH = 7.4): 2.393814
• Log P: 2.3938146
• 摩尔折射率: 94.4136 cm^3
• 极化性: 35.79688 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.59
• LOG S: -4.62
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5