N,1-dimethyl-N-[(4-phenoxyphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 689842
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-16(2)20-14-21(25(4)23-20)22(26)24(3)15-17-10-12-19(13-11-17)27-18-8-6-5-7-9-18/h5-14,16H,15H2,1-4H3
• InChIKey: SUCUWQGQCDDDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-phenoxyphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-[(4-phenoxyphenyl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-(4-phenoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.218678
• LogD (pH = 7.4): 4.218751
• Log P: 4.218752
• 摩尔折射率: 118.357 cm^3
• 极化性: 40.78366 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.29
• LOG S: -4.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6