N-(2,3-dihydro-1H-inden-2-yl)-3-(4-methoxyphenyl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 599648
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)CCC)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: CCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-3-12-26(19-13-17-6-4-5-7-18(17)14-19)23(27)22-15-21(24-25-22)16-8-10-20(28-2)11-9-16/h4-11,15,19H,3,12-14H2,1-2H3,(H,24,25)
• InChIKey: YDNXNXGWDUWRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-(4-methoxyphenyl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-(4-methoxyphenyl)-N-propyl-2H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3-(4-methoxyphenyl)-N-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.426535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3628764
• LogD (pH = 7.4): 4.358981
• Log P: 4.362948
• 摩尔折射率: 111.3421 cm^3
• 极化性: 43.37329 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: 3.43
• LOG S: -4.87
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6