N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 477885
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C23H33N5O/c1-18-6-5-9-21(16-18)27-14-12-26(13-15-27)11-10-22(29)25-23-19(2)17-24-28(23)20-7-3-4-8-20/h5-6,9,16-17,20H,3-4,7-8,10-15H2,1-2H3,(H,25,29)
• InChIKey: XZHWYKFQLPMXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.095154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5352052
• LogD (pH = 7.4): 3.296199
• Log P: 3.976403
• 摩尔折射率: 130.2503 cm^3
• 极化性: 44.686646 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.5
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6