N,N-dimethyl-2-[(3-{[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}phenyl)formamido]acetamide

• ChemBase编号: 408997
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(=O)N(C)C)ccc1)NCCc1c[nH]nc1
• Canonical SMILES: O=C(N(C)C)CNC(=O)c1cccc(c1)S(=O)(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C16H21N5O4S/c1-21(2)15(22)11-17-16(23)13-4-3-5-14(8-13)26(24,25)20-7-6-12-9-18-19-10-12/h3-5,8-10,20H,6-7,11H2,1-2H3,(H,17,23)(H,18,19)
• InChIKey: FAQKUVNOGJZPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(3-{[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}phenyl)formamido]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(3-{[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}phenyl)formamido]acetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-3-({[2-(1H-pyrazol-4-yl)ethyl]amino}sulfonyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.88253
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6871767
• LogD (pH = 7.4): -0.688286
• Log P: -0.6870198
• 摩尔折射率: 97.8429 cm^3
• 极化性: 37.196163 Å^3
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.83
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 7