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

• ChemBase编号: 770168
• 分子式: C14H21N7O2S
• 平均质量: 351.42724
• 单一同位素质量: 351.14774395
• SMILES: c1(sc(nn1)CCN1CCOCC1)NC(=O)NCc1cn(nc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)CCN1CCOCC1)NCc1cnn(c1)C
• InChI: InChI=1S/C14H21N7O2S/c1-20-10-11(9-16-20)8-15-13(22)17-14-19-18-12(24-14)2-3-21-4-6-23-7-5-21/h9-10H,2-8H2,1H3,(H2,15,17,19,22)
• InChIKey: KMLXUVREVWVOBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.329168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7322385
• LogD (pH = 7.4): -0.26553184
• Log P: -0.2542085
• 摩尔折射率: 104.4585 cm^3
• 极化性: 34.02032 Å^3
• 极化表面积: 97.2 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: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.81
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6