N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 506451
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(C(NC(=O)c2ccc(S(=O)(=O)N)cc2)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O3S/c1-2-20-14(17-9-18-20)13(10-3-4-10)19-15(21)11-5-7-12(8-6-11)24(16,22)23/h5-10,13H,2-4H2,1H3,(H,19,21)(H2,16,22,23)
• InChIKey: CKOREOVLFUMBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.946753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5418626
• LogD (pH = 7.4): 0.5408231
• Log P: 0.54191446
• 摩尔折射率: 100.644 cm^3
• 极化性: 34.283756 Å^3
• 极化表面积: 119.97 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: 2
• Log P: 0.04
• LOG S: -3.09
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 6