N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 451415
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)CCc1c(n(nc1C)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H26N4O4S/c1-11-14(12(2)18(3)17-11)5-6-15(20)16-9-13-10-19(7-8-23-13)24(4,21)22/h13H,5-10H2,1-4H3,(H,16,20)
• InChIKey: RNXIFXBDKYLACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.207432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1895881
• LogD (pH = 7.4): -1.1870998
• Log P: -1.187068
• 摩尔折射率: 101.9661 cm^3
• 极化性: 35.584602 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.44
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5