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

• ChemBase编号: 553525
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(N1C(CC(=O)NCCCn2ncc(c2)C)COCC1)C1CC1
• Canonical SMILES: O=C(CC1COCCN1S(=O)(=O)C1CC1)NCCCn1ncc(c1)C
• InChI: InChI=1S/C16H26N4O4S/c1-13-10-18-19(11-13)6-2-5-17-16(21)9-14-12-24-8-7-20(14)25(22,23)15-3-4-15/h10-11,14-15H,2-9,12H2,1H3,(H,17,21)
• InChIKey: SMVGLBQAMDVYIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.280366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54212034
• LogD (pH = 7.4): -0.5419978
• Log P: -0.54199624
• 摩尔折射率: 104.4657 cm^3
• 极化性: 36.85614 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7