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

• ChemBase编号: 836087
• 分子式: C15H19N5O4S
• 平均质量: 365.40746
• 单一同位素质量: 365.11577511
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(n[nH]1)c1ccncc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O4S/c1-25(22,23)20-6-7-24-12(10-20)9-17-15(21)14-8-13(18-19-14)11-2-4-16-5-3-11/h2-5,8,12H,6-7,9-10H2,1H3,(H,17,21)(H,18,19)
• InChIKey: RHTMHYZTLDVSDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.337242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3399757
• LogD (pH = 7.4): -1.3359854
• Log P: -1.3310052
• 摩尔折射率: 90.8413 cm^3
• 极化性: 36.41876 Å^3
• 极化表面积: 117.28 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: 6
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.65
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 4