3-cyclohexyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 485720
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(18-15-25-27-21(18)17-9-5-2-6-10-17)24-14-12-20-23-13-11-19(26-20)16-7-3-1-4-8-16/h1,3-4,7-8,11,13,15,17H,2,5-6,9-10,12,14H2,(H,24,28)(H,25,27)
• InChIKey: JDXJTEMXORQHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.33909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9706693
• LogD (pH = 7.4): 3.970339
• Log P: 3.9708362
• 摩尔折射率: 109.7654 cm^3
• 极化性: 42.659645 Å^3
• 极化表面积: 83.56 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: 3.85
• LOG S: -5.22
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6