1-methyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(thian-4-yl)urea

• ChemBase编号: 379066
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: C(=O)(N(C1CCSCC1)C)Nc1ccc(c2n(cnn2)C)cc1
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)c1nncn1C)C1CCSCC1
• InChI: InChI=1S/C16H21N5OS/c1-20-11-17-19-15(20)12-3-5-13(6-4-12)18-16(22)21(2)14-7-9-23-10-8-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,22)
• InChIKey: HUZQNZKYGPGVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(thian-4-yl)urea
• IUPAC传统名: 1-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(thian-4-yl)urea
• 别名: N-methyl-N'-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-N-(tetrahydro-2H-thiopyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.965059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3466116
• LogD (pH = 7.4): 1.3469423
• Log P: 1.3469477
• 摩尔折射率: 107.0135 cm^3
• 极化性: 35.84699 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3