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

• ChemBase编号: 439219
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(sc(nn1)Cc1cc(ccc1)C)NC(=O)NCCc1c[nH]nc1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1cccc(c1)C)NCCc1c[nH]nc1
• InChI: InChI=1S/C16H18N6OS/c1-11-3-2-4-12(7-11)8-14-21-22-16(24-14)20-15(23)17-6-5-13-9-18-19-10-13/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,19)(H2,17,20,22,23)
• InChIKey: JZBCVEDNQPUCFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.329701
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3483794
• LogD (pH = 7.4): 2.3480403
• Log P: 2.348527
• 摩尔折射率: 96.5577 cm^3
• 极化性: 34.671238 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 2.45
• LOG S: -3.78
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6