1-ethyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-4-sulfonamide

• ChemBase编号: 408808
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: S(=O)(=O)(c1cn(nc1)CC)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c1-2-24-13-15(11-21-24)27(25,26)23-18-10-6-9-17-16(18)12-20-19(22-17)14-7-4-3-5-8-14/h3-5,7-8,11-13,18,23H,2,6,9-10H2,1H3
• InChIKey: YBPVQYOYJBFOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1-ethyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazole-4-sulfonamide
• 别名: 1-ethyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.119399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.584783
• LogD (pH = 7.4): 2.5776086
• Log P: 2.585107
• 摩尔折射率: 125.2106 cm^3
• 极化性: 40.66177 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4