N-methyl-N-[4-(morpholin-4-yl)butyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 355621
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n([nH]1)c1ccccc1)CCCCN1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-21(9-5-6-10-22-11-13-26-14-12-22)19(25)17-15-18(24)23(20-17)16-7-3-2-4-8-16/h2-4,7-8,15,20H,5-6,9-14H2,1H3
• InChIKey: FEUYALPCWQAKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[4-(morpholin-4-yl)butyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[4-(morpholin-4-yl)butyl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-(4-morpholin-4-ylbutyl)-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0190525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9394707
• LogD (pH = 7.4): -0.62443525
• Log P: -0.84558815
• 摩尔折射率: 111.8404 cm^3
• 极化性: 38.336926 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.39
• 极化表面积: 70.57 Å^2
• 可自由旋转的化学键: 7