N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 346293
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)C2CC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(C1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O2/c1-27-17-7-4-6-14(11-17)19-12-20(24-23-19)21(26)25(16-9-10-16)13-15-5-2-3-8-18(15)22/h2-8,11-12,16H,9-10,13H2,1H3,(H,23,24)
• InChIKey: YOFBVWPMMPOMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-chlorobenzyl)-N-cyclopropyl-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.32284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1648297
• LogD (pH = 7.4): 4.15988
• Log P: 4.1649103
• 摩尔折射率: 106.3507 cm^3
• 极化性: 41.535114 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.32
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6