2-[cyclohexyl(pyridin-2-ylmethyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 601511
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(C1CCCCC1)Cc1ccccn1)C
• InChI: InChI=1S/C21H31N5O/c1-4-26-17(3)21(16(2)24-26)23-20(27)15-25(19-11-6-5-7-12-19)14-18-10-8-9-13-22-18/h8-10,13,19H,4-7,11-12,14-15H2,1-3H3,(H,23,27)
• InChIKey: SKSKSHMPYPUJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclohexyl(pyridin-2-ylmethyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[cyclohexyl(pyridin-2-ylmethyl)amino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[cyclohexyl(pyridin-2-ylmethyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.426035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.339465
• LogD (pH = 7.4): 2.5187893
• Log P: 2.6055973
• 摩尔折射率: 120.6909 cm^3
• 极化性: 41.52565 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7