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

• ChemBase编号: 368071
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c2sc(nc2)N(C)C)ncc1
• Canonical SMILES: CCn1nc(c(c1C)Cn1ccnc1c1cnc(s1)N(C)C)C
• InChI: InChI=1S/C16H22N6S/c1-6-22-12(3)13(11(2)19-22)10-21-8-7-17-15(21)14-9-18-16(23-14)20(4)5/h7-9H,6,10H2,1-5H3
• InChIKey: YTWXGMHPGLZORP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1913688
• LogD (pH = 7.4): 2.3877487
• Log P: 2.3910875
• 摩尔折射率: 115.9113 cm^3
• 极化性: 35.30962 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.46
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5