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

• ChemBase编号: 488815
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N5O/c1-12-10-14(3)23(22-12)11-13(2)20-18(24)16-6-4-15(5-7-16)17-8-9-19-21-17/h4-10,13H,11H2,1-3H3,(H,19,21)(H,20,24)
• InChIKey: ZGJAUOJVDYGBKX-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]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.425043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3587983
• LogD (pH = 7.4): 2.36187
• Log P: 2.3619094
• 摩尔折射率: 105.6371 cm^3
• 极化性: 36.368523 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: 2.28
• LOG S: -3.5
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5