N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 331313
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C(=O)(N1C(CC(=O)N(CCCn2nccc2)C)COCC1)N1CCCC1
• Canonical SMILES: O=C(N(CCCn1cccn1)C)CC1COCCN1C(=O)N1CCCC1
• InChI: InChI=1S/C18H29N5O3/c1-20(7-5-11-22-10-4-6-19-22)17(24)14-16-15-26-13-12-23(16)18(25)21-8-2-3-9-21/h4,6,10,16H,2-3,5,7-9,11-15H2,1H3
• InChIKey: UHPMPJXOUWIWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[3-(pyrazol-1-yl)propyl]-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-2-[4-(1-pyrrolidinylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5772556
• LogD (pH = 7.4): -0.577121
• Log P: -0.5771193
• 摩尔折射率: 109.2725 cm^3
• 极化性: 37.600506 Å^3
• 极化表面积: 70.91 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: 0
• Log P: -0.21
• LOG S: -2.98
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6