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

• ChemBase编号: 437974
• 分子式: C14H22N6OS
• 平均质量: 322.42908
• 单一同位素质量: 322.15758035
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)NCCc1nnc(s1)C
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)NCCc1nnc(s1)C)C
• InChI: InChI=1S/C14H22N6OS/c1-5-10-11(6-2)19-20(4)13(10)16-14(21)15-8-7-12-18-17-9(3)22-12/h5-8H2,1-4H3,(H2,15,16,21)
• InChIKey: KADNKYMHOXVFNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.864429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3405101
• LogD (pH = 7.4): 1.340892
• Log P: 1.340897
• 摩尔折射率: 99.9226 cm^3
• 极化性: 32.306095 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: 1.83
• LOG S: -3.11
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6