N-(1-ethyl-5-methyl-1H-pyrazol-3-yl)-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}benzamide

• ChemBase编号: 338686
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nn(c(c1)C)CC)NC(=O)c1ccc(CN2CCN(CC2)C(C)C)cc1
• Canonical SMILES: CCn1nc(cc1C)NC(=O)c1ccc(cc1)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-5-26-17(4)14-20(23-26)22-21(27)19-8-6-18(7-9-19)15-24-10-12-25(13-11-24)16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3,(H,22,23,27)
• InChIKey: XZBXPLASOSXOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-methyl-1H-pyrazol-3-yl)-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}benzamide
• IUPAC传统名: N-(1-ethyl-5-methylpyrazol-3-yl)-4-[(4-isopropylpiperazin-1-yl)methyl]benzamide
• 别名: N-(1-ethyl-5-methyl-1H-pyrazol-3-yl)-4-[(4-isopropylpiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.275498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18707576
• LogD (pH = 7.4): 1.8961701
• Log P: 3.2057168
• 摩尔折射率: 124.4669 cm^3
• 极化性: 42.166985 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6