N4-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide

• ChemBase编号: 706098
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(NC(=O)N2CC(C(=O)N)OCC2)n(ncc1C)C1CCCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C15H23N5O3/c1-10-8-17-20(11-4-2-3-5-11)14(10)18-15(22)19-6-7-23-12(9-19)13(16)21/h8,11-12H,2-7,9H2,1H3,(H2,16,21)(H,18,22)
• InChIKey: JVVLECWWRVUOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide
• IUPAC传统名: N4-(2-cyclopentyl-4-methylpyrazol-3-yl)morpholine-2,4-dicarboxamide
• 别名: N~4~-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.726464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3744817
• LogD (pH = 7.4): 0.3745328
• Log P: 0.37453362
• 摩尔折射率: 95.7288 cm^3
• 极化性: 31.949297 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.6
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 3