{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine

• ChemBase编号: 566940
• 分子式: C23H28N6S
• 平均质量: 420.57362
• 单一同位素质量: 420.20961593
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1c(nn(c1)C)c1ccc(cc1)C1CCCCC1
• Canonical SMILES: Cc1sc2n(n1)cc(n2)CNCc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H28N6S/c1-16-26-29-15-21(25-23(29)30-16)13-24-12-20-14-28(2)27-22(20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-11,14-15,17,24H,3-7,12-13H2,1-2H3
• InChIKey: UGTFPWCTPCJALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine
• 别名: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6663375
• LogD (pH = 7.4): 4.3593035
• Log P: 4.8459806
• 摩尔折射率: 153.2474 cm^3
• 极化性: 47.41254 Å^3
• 极化表面积: 60.04 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: 6
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.87
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6