1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 624821
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)N(Cc1c(nn(c1)CC)C)C
• Canonical SMILES: CCn1nc(c(c1)CN(C(=O)Nc1cc(nn1c1ccccc1)C(C)C)C)C
• InChI: InChI=1S/C21H28N6O/c1-6-26-14-17(16(4)23-26)13-25(5)21(28)22-20-12-19(15(2)3)24-27(20)18-10-8-7-9-11-18/h7-12,14-15H,6,13H2,1-5H3,(H,22,28)
• InChIKey: WPXMMIMPJAOLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(5-isopropyl-2-phenylpyrazol-3-yl)-1-methylurea
• 别名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N'-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.909545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5144773
• LogD (pH = 7.4): 3.5152645
• Log P: 3.515276
• 摩尔折射率: 123.6551 cm^3
• 极化性: 42.468967 Å^3
• 极化表面积: 67.98 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.03
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6