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

• ChemBase编号: 470181
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Nc1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C21H26N6O/c1-14(2)19-11-20(27(24-19)17-8-6-5-7-9-17)22-21(28)25-12-18(13-25)26-16(4)10-15(3)23-26/h5-11,14,18H,12-13H2,1-4H3,(H,22,28)
• InChIKey: OUEZPHQSOQJBJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.901179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.320683
• LogD (pH = 7.4): 3.323482
• Log P: 3.3235192
• 摩尔折射率: 121.2338 cm^3
• 极化性: 41.744675 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.86
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4