N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 570889
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C(c1ccncn1)C
• InChI: InChI=1S/C18H23N7O/c1-12(2)17-20-7-8-25(17)10-14-9-16(23-22-14)18(26)24(4)13(3)15-5-6-19-11-21-15/h5-9,11-13H,10H2,1-4H3,(H,22,23)
• InChIKey: WLMMZZICGWCSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.495726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5670336
• LogD (pH = 7.4): 1.380212
• Log P: 1.5287386
• 摩尔折射率: 99.4775 cm^3
• 极化性: 36.94236 Å^3
• 极化表面积: 92.59 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.67
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5