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

• ChemBase编号: 566731
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(n[nH]1)c1n(ccc1)C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O4S/c1-19-5-3-4-14(19)12-8-13(18-17-12)15(21)16-9-11-10-20(6-7-24-11)25(2,22)23/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: YVRHEVILDMWEFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.375264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88983893
• LogD (pH = 7.4): -0.8942325
• Log P: -0.8897714
• 摩尔折射率: 92.5312 cm^3
• 极化性: 36.77965 Å^3
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.11
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 4