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

• ChemBase编号: 705014
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1c(c(sc1CCCNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H24N6OS/c1-12-13(2)27-18(21-12)5-4-10-20-19(26)23-16-8-6-15(7-9-16)11-17-22-14(3)24-25-17/h6-9H,4-5,10-11H2,1-3H3,(H2,20,23,26)(H,22,24,25)
• InChIKey: IGXBGSSCPAHGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241884
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8578439
• LogD (pH = 7.4): 1.8618639
• Log P: 1.8619716
• 摩尔折射率: 109.5189 cm^3
• 极化性: 39.992092 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.52
• LOG S: -4.15
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7