1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 546096
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H22N6OS/c1-4-16-21-22-17(26-16)10-19-18(25)20-15-9-13(3)23-24(15)11-14-7-5-6-12(2)8-14/h5-9H,4,10-11H2,1-3H3,(H2,19,20,25)
• InChIKey: GJBYYULCDMYTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.26604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3832972
• LogD (pH = 7.4): 2.383782
• Log P: 2.3837886
• 摩尔折射率: 115.2348 cm^3
• 极化性: 38.174507 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.25
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6