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

• ChemBase编号: 865008
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc(c2nc(sc2)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1csc(n1)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H22N6OS/c1-12-20-13(2)24(23-12)9-5-8-19-18(25)22-16-7-4-6-15(10-16)17-11-26-14(3)21-17/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,19,22,25)
• InChIKey: QROOWUYIOOQFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.351015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.390971
• LogD (pH = 7.4): 2.3923776
• Log P: 2.3923962
• 摩尔折射率: 115.0047 cm^3
• 极化性: 39.553185 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6