N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 841532
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cn1nc(c2c(ncs2)C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)Cn1ccc(n1)c1scnc1C
• InChI: InChI=1S/C19H24N6OS/c1-13-10-17(25(22-13)15-6-4-3-5-7-15)21-18(26)11-24-9-8-16(23-24)19-14(2)20-12-27-19/h8-10,12,15H,3-7,11H2,1-2H3,(H,21,26)
• InChIKey: QCUCCQKKFSRRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.021299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5804574
• LogD (pH = 7.4): 2.581118
• Log P: 2.5811276
• 摩尔折射率: 127.4339 cm^3
• 极化性: 40.928432 Å^3
• 极化表面积: 77.63 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: 3.31
• LOG S: -4.83
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5