3-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 752715
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(nc(c(c1C)CNC(=O)Nc1n(ncc1)C(c1ccccc1)C)C)C(C)C
• Canonical SMILES: O=C(Nc1ccnn1C(c1ccccc1)C)NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C21H28N6O/c1-14(2)26-17(5)19(15(3)25-26)13-22-21(28)24-20-11-12-23-27(20)16(4)18-9-7-6-8-10-18/h6-12,14,16H,13H2,1-5H3,(H2,22,24,28)
• InChIKey: WQRDCRWKEISXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[2-(1-phenylethyl)pyrazol-3-yl]urea
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.2622175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0140572
• LogD (pH = 7.4): 3.0159094
• Log P: 3.0159335
• 摩尔折射率: 134.1071 cm^3
• 极化性: 41.71511 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 3.22
• LOG S: -4.72
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6