5-(1-{[(1-cyclohexyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase编号: 669276
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)Cn1ncc(c2sc(C(=O)N)cc2)c1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)Cn1ncc(c1)c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H22N6O2S/c20-19(27)16-7-6-15(28-16)13-10-22-24(11-13)12-18(26)23-17-8-9-21-25(17)14-4-2-1-3-5-14/h6-11,14H,1-5,12H2,(H2,20,27)(H,23,26)
• InChIKey: WAHCCJOJSRGQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[(1-cyclohexyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[(2-cyclohexylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)thiophene-2-carboxamide
• 别名: 5-(1-{2-[(1-cyclohexyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9642105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0371594
• LogD (pH = 7.4): 2.0372636
• Log P: 2.0372658
• 摩尔折射率: 129.3828 cm^3
• 极化性: 41.15065 Å^3
• 极化表面积: 107.83 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.01
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 6