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

• ChemBase编号: 655289
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C17H23N7O/c1-12(2)16-18-6-7-24(16)11-14-8-15(22-21-14)17(25)19-5-4-13-9-20-23(3)10-13/h6-10,12H,4-5,11H2,1-3H3,(H,19,25)(H,21,22)
• InChIKey: ZUFSQNPMTRMLSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.649509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33307993
• LogD (pH = 7.4): 1.1329883
• Log P: 1.1741629
• 摩尔折射率: 107.6032 cm^3
• 极化性: 35.467976 Å^3
• 极化表面积: 93.42 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: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: -5.41
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6