N-cyclopentyl-2-{4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase编号: 577860
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(CC(=O)NC2CCCC2)COCC1)C)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCc1c(C)nn(c1C)C)NC1CCCC1
• InChI: InChI=1S/C20H32N4O3/c1-14-18(15(2)23(3)22-14)8-9-20(26)24-10-11-27-13-17(24)12-19(25)21-16-6-4-5-7-16/h16-17H,4-13H2,1-3H3,(H,21,25)
• InChIKey: LCYRYHYWBPEFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-cyclopentyl-2-{4-[3-(trimethylpyrazol-4-yl)propanoyl]morpholin-3-yl}acetamide
• 别名: N-cyclopentyl-2-{4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.231916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7799413
• LogD (pH = 7.4): 0.78243
• Log P: 0.7824618
• 摩尔折射率: 114.8876 cm^3
• 极化性: 39.883774 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.19
• LOG S: -2.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6