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

• ChemBase编号: 665525
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(C(=O)NC(c2cn(nc2)C)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C
• InChI: InChI=1S/C21H28N4O/c1-16(19-14-22-24(2)15-19)23-20(26)21(25-10-6-3-7-11-25)12-17-8-4-5-9-18(17)13-21/h4-5,8-9,14-16H,3,6-7,10-13H2,1-2H3,(H,23,26)
• InChIKey: HTCBTEMUBRARKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.908616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21094102
• LogD (pH = 7.4): 1.9851091
• Log P: 2.8450975
• 摩尔折射率: 115.2556 cm^3
• 极化性: 40.021404 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4