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

• ChemBase编号: 495123
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: c1(c2n(c3ccc(c4nnc([nH]4)C)cc3)ccn2)sc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)c1nccn1c1ccc(cc1)c1nnc([nH]1)C)C
• InChI: InChI=1S/C17H17N7S/c1-11-20-15(22-21-11)12-4-6-13(7-5-12)24-9-8-18-16(24)14-10-19-17(25-14)23(2)3/h4-10H,1-3H3,(H,20,21,22)
• InChIKey: HQBFYJFJFAXNDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.683212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1602347
• LogD (pH = 7.4): 2.275854
• Log P: 2.2778866
• 摩尔折射率: 130.7157 cm^3
• 极化性: 38.247272 Å^3
• 极化表面积: 75.52 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: 1.14
• LOG S: -2.73
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4