3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 394330
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(sc(nn1)Cc1ccccc1)NC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1nnc(s1)Cc1ccccc1
• InChI: InChI=1S/C17H20N6O2S/c1-23-14(8-9-18-23)13(11-25-2)19-16(24)20-17-22-21-15(26-17)10-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H2,19,20,22,24)
• InChIKey: JKBPNVMOYBELEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.307966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6028055
• LogD (pH = 7.4): 1.6024022
• Log P: 1.6029133
• 摩尔折射率: 112.5687 cm^3
• 极化性: 37.22502 Å^3
• 极化表面积: 93.96 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: 2
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7