2-[4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)morpholin-3-yl]-N-(cyclopropylmethyl)acetamide

• ChemBase编号: 640458
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1C(CC(=O)NCC2CC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1n[nH]c(c1c1ccccc1)N)NCC1CC1
• InChI: InChI=1S/C20H25N5O3/c21-19-17(14-4-2-1-3-5-14)18(23-24-19)20(27)25-8-9-28-12-15(25)10-16(26)22-11-13-6-7-13/h1-5,13,15H,6-12H2,(H,22,26)(H3,21,23,24)
• InChIKey: ZEFYMLLXLXZGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)morpholin-3-yl]-N-(cyclopropylmethyl)acetamide
• IUPAC传统名: 2-[4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)morpholin-3-yl]-N-(cyclopropylmethyl)acetamide
• 别名: 2-{4-[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]-3-morpholinyl}-N-(cyclopropylmethyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.225221
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6223918
• LogD (pH = 7.4): 0.6224295
• Log P: 0.62243634
• 摩尔折射率: 105.5247 cm^3
• 极化性: 40.929024 Å^3
• 极化表面积: 113.34 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: -1.04
• LOG S: -2.42
• 极化表面积: 113.34 Å^2