1-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 616159
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1OCCN(C1)S(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H26N4O4S/c1-5-19-14(8-13(17-19)11(2)3)15(20)16-9-12-10-18(6-7-23-12)24(4,21)22/h8,11-12H,5-7,9-10H2,1-4H3,(H,16,20)
• InChIKey: GBQYDRKTFCNOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.379973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29110375
• LogD (pH = 7.4): -0.29103306
• Log P: -0.2910321
• 摩尔折射率: 101.9915 cm^3
• 极化性: 35.461567 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: -0.26
• LOG S: -2.9
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5