N-[2-hydroxy-1-(pyridin-3-yl)ethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 504909
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC(c1cnccc1)CO
• Canonical SMILES: OCC(c1cccnc1)NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)17-20-6-7-24(17)10-14-8-15(23-22-14)18(26)21-16(11-25)13-4-3-5-19-9-13/h3-9,12,16,25H,10-11H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: ILRNPWCJAGSWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-1-(pyridin-3-yl)ethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-1-(pyridin-3-yl)ethyl]-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxy-1-pyridin-3-ylethyl)-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.599707
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.29804024
• LogD (pH = 7.4): 0.56558186
• Log P: 0.60084903
• 摩尔折射率: 97.7504 cm^3
• 极化性: 36.618935 Å^3
• 极化表面积: 108.72 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: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -0.78
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 7