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

• ChemBase编号: 703243
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCNC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C
• InChI: InChI=1S/C22H30N4O/c1-16-20(17(2)25-24-16)10-11-23-21(27)22(26-12-6-3-7-13-26)14-18-8-4-5-9-19(18)15-22/h4-5,8-9H,3,6-7,10-15H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: HCXCQCAKHFOABL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17551239
• LogD (pH = 7.4): 1.948137
• Log P: 2.9244392
• 摩尔折射率: 110.117 cm^3
• 极化性: 41.787743 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.81
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5