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

• ChemBase编号: 537307
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)NC(Cn2nc(cc2C)C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-12-9-14(3)23(22-12)11-13(2)20-18(24)16-10-19-21-17(16)15-7-5-4-6-8-15/h4-10,13H,11H2,1-3H3,(H,19,21)(H,20,24)
• InChIKey: QDMFPSWPEHJHBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.923747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3589041
• LogD (pH = 7.4): 2.360583
• Log P: 2.3619094
• 摩尔折射率: 105.6371 cm^3
• 极化性: 36.37724 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.85
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5