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

• ChemBase编号: 555324
• 分子式: C19H30N6S
• 平均质量: 374.5467
• 单一同位素质量: 374.22526599
• SMILES: c1(c2nc(sc2)NC)n(nc(n1)CC1CCN(CC1)C)C1CCCCC1
• Canonical SMILES: CNc1scc(n1)c1nc(nn1C1CCCCC1)CC1CCN(CC1)C
• InChI: InChI=1S/C19H30N6S/c1-20-19-21-16(13-26-19)18-22-17(12-14-8-10-24(2)11-9-14)23-25(18)15-6-4-3-5-7-15/h13-15H,3-12H2,1-2H3,(H,20,21)
• InChIKey: XWLJULIYUBGIMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.376059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5525339
• LogD (pH = 7.4): 2.2411764
• Log P: 3.7644138
• 摩尔折射率: 129.6806 cm^3
• 极化性: 41.137802 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.59
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5