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

• ChemBase编号: 432724
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCc1cn(nc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)COc1ccc(cc1)C)NCc1cnn(c1)C
• InChI: InChI=1S/C16H18N6O2S/c1-11-3-5-13(6-4-11)24-10-14-20-21-16(25-14)19-15(23)17-7-12-8-18-22(2)9-12/h3-6,8-9H,7,10H2,1-2H3,(H2,17,19,21,23)
• InChIKey: DPJOBOOWWZSUCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.226231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8660172
• LogD (pH = 7.4): 1.8654895
• Log P: 1.8661057
• 摩尔折射率: 108.2589 cm^3
• 极化性: 35.38628 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.31
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6