N-(2,3-dihydro-1H-inden-2-yl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 635152
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H23N3O3/c1-25(18-11-15-7-3-4-8-16(15)12-18)22(26)19-13-17(23-24-19)14-28-21-10-6-5-9-20(21)27-2/h3-10,13,18H,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: NSEPZAOTQPYSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.083391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4031818
• LogD (pH = 7.4): 3.4023168
• Log P: 3.4031942
• 摩尔折射率: 108.0091 cm^3
• 极化性: 40.834988 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.69
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6