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

• ChemBase编号: 433040
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cc([nH]n1)c1ccc(cc1)C)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O/c1-16-7-9-17(10-8-16)20-13-21(25-24-20)22(27)23-11-4-12-26-14-18-5-2-3-6-19(18)15-26/h2-3,5-10,13H,4,11-12,14-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: PLRWALICAACITJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.102694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.173854
• LogD (pH = 7.4): 2.8810863
• Log P: 3.167742
• 摩尔折射率: 109.4551 cm^3
• 极化性: 42.315704 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.58
• LOG S: -4.03
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6