5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 731614
• 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(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)CCn1cccn1
• InChI: InChI=1S/C17H23N7O/c1-12(5-8-23-7-4-6-18-23)19-17(25)16-10-15(20-21-16)11-24-14(3)9-13(2)22-24/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: DOPLJZWJERQMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(pyrazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.236643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.843378
• LogD (pH = 7.4): 0.7894323
• Log P: 0.84697795
• 摩尔折射率: 118.7598 cm^3
• 极化性: 35.463028 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: 1.18
• LOG S: -5.84
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7