N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholine-4-sulfonyl)benzamide

• ChemBase编号: 491576
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCc2n(ncc2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCC1)NCCc1ccnn1C
• InChI: InChI=1S/C17H22N4O4S/c1-20-15(6-8-19-20)5-7-18-17(22)14-3-2-4-16(13-14)26(23,24)21-9-11-25-12-10-21/h2-4,6,8,13H,5,7,9-12H2,1H3,(H,18,22)
• InChIKey: HTNNEBFBNWYIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholine-4-sulfonyl)benzamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-3-(morpholine-4-sulfonyl)benzamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholin-4-ylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.006073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.014619957
• LogD (pH = 7.4): 0.014737073
• Log P: 0.014738663
• 摩尔折射率: 109.3178 cm^3
• 极化性: 37.687122 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: 0.07
• LOG S: -3.33
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5