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

• ChemBase编号: 626575
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NC(c1ncn[nH]1)C
• Canonical SMILES: O=C(NC(c1[nH]ncn1)C)Nc1nnc(s1)COc1ccc(cc1)C
• InChI: InChI=1S/C15H17N7O2S/c1-9-3-5-11(6-4-9)24-7-12-20-22-15(25-12)19-14(23)18-10(2)13-16-8-17-21-13/h3-6,8,10H,7H2,1-2H3,(H,16,17,21)(H2,18,19,22,23)
• InChIKey: QOBRDHHLONEBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2182045
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.696972
• LogD (pH = 7.4): 1.6379358
• Log P: 1.6978407
• 摩尔折射率: 96.0379 cm^3
• 极化性: 34.627064 Å^3
• 极化表面积: 117.71 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: 3
• Log P: 1.53
• LOG S: -3.12
• 极化表面积: 117.71 Å^2
• 可自由旋转的化学键: 6