5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(1H-imidazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 743310
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)Cn1cncc1
• InChI: InChI=1S/C17H23N7O/c1-4-14(9-23-6-5-18-11-23)19-17(25)16-8-15(20-21-16)10-24-13(3)7-12(2)22-24/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: DWTYMJNOJHOANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(1H-imidazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(imidazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(1H-imidazol-1-ylmethyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.230119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4526172
• LogD (pH = 7.4): 0.8710004
• Log P: 0.7810607
• 摩尔折射率: 107.3665 cm^3
• 极化性: 35.46866 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.72
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7