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

• ChemBase编号: 534903
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1c(c(sc1C)CNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C)C
• InChI: InChI=1S/C18H22N6OS/c1-4-15-16(26-12(3)21-15)10-19-18(25)22-14-7-5-13(6-8-14)9-17-20-11(2)23-24-17/h5-8H,4,9-10H2,1-3H3,(H2,19,22,25)(H,20,23,24)
• InChIKey: NXAYGFJASQVBQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5690546
• LogD (pH = 7.4): 1.5732011
• Log P: 1.5733104
• 摩尔折射率: 104.5329 cm^3
• 极化性: 38.154896 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 1.84
• LOG S: -3.46
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6