3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase编号: 818884
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(nc(n(n1)C)C)NC(=O)N(Cc1sc(nc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cnc(s1)c1ccccc1)C)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C16H18N6OS/c1-11-18-15(20-22(11)3)19-16(23)21(2)10-13-9-17-14(24-13)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,19,20,23)
• InChIKey: ABISVWLCPGIVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea
• 别名: N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.64816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.408202
• LogD (pH = 7.4): 2.4084034
• Log P: 2.4084296
• 摩尔折射率: 116.562 cm^3
• 极化性: 35.306923 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.6
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4