N-(oxolan-2-ylmethyl)-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 358479
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCC2OCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cc[nH]n1)NCC1CCCO1
• InChI: InChI=1S/C16H20N4O4S/c21-16(17-11-14-4-2-8-24-14)12-3-1-5-15(9-12)25(22,23)19-10-13-6-7-18-20-13/h1,3,5-7,9,14,19H,2,4,8,10-11H2,(H,17,21)(H,18,20)
• InChIKey: IBFCMZUIUJKYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• 别名: 3-{[(1H-pyrazol-3-ylmethyl)amino]sulfonyl}-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.864429
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.40591335
• LogD (pH = 7.4): 0.40466824
• Log P: 0.40598705
• 摩尔折射率: 93.1202 cm^3
• 极化性: 35.933792 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.08
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6