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

• ChemBase编号: 393857
• 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(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C17H23N7O/c1-10(6-14-7-11(2)19-20-14)18-17(25)16-8-15(21-22-16)9-24-13(4)5-12(3)23-24/h5,7-8,10H,6,9H2,1-4H3,(H,18,25)(H,19,20)(H,21,22)
• InChIKey: TWSGCVLIPZISIL-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-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.235229
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6926359
• LogD (pH = 7.4): 0.6396915
• Log P: 0.6974254
• 摩尔折射率: 108.5364 cm^3
• 极化性: 35.384033 Å^3
• 极化表面积: 104.28 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: 4
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.85
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 6