1-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 408706
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C22H24N4O2/c1-24-13-17-9-8-16(10-18(17)14-24)12-25(2)22(27)19-11-23-26(15-19)20-6-4-5-7-21(20)28-3/h4-11,15H,12-14H2,1-3H3
• InChIKey: RVPWBSFVEAGYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42433745
• LogD (pH = 7.4): 2.1328428
• Log P: 2.6164827
• 摩尔折射率: 111.4646 cm^3
• 极化性: 42.357212 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5