N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 635493
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(C(=O)NCc2c([nH]nc2C)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: Cc1[nH]nc(c1CNC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C
• InChI: InChI=1S/C21H28N4O/c1-15-19(16(2)24-23-15)14-22-20(26)21(25-10-6-3-7-11-25)12-17-8-4-5-9-18(17)13-21/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: HVIJZUSNAKFLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.836617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0022194376
• LogD (pH = 7.4): 1.7778107
• Log P: 2.635778
• 摩尔折射率: 105.362 cm^3
• 极化性: 39.94271 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.94
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4