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

• ChemBase编号: 407895
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: s1c(nnc1NC(=O)NC(c1cn(nc1)C)CC)c1c(C)cccc1
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)Nc1nnc(s1)c1ccccc1C
• InChI: InChI=1S/C17H20N6OS/c1-4-14(12-9-18-23(3)10-12)19-16(24)20-17-22-21-15(25-17)13-8-6-5-7-11(13)2/h5-10,14H,4H2,1-3H3,(H2,19,20,22,24)
• InChIKey: CFEKYLRKUNTAMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3060255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.189922
• LogD (pH = 7.4): 3.189492
• Log P: 3.190005
• 摩尔折射率: 121.9005 cm^3
• 极化性: 37.171738 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.11
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5