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

• ChemBase编号: 389011
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)Nc1cc(c2cnccc2)ccc1)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)c1cccnc1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C22H27N5O/c1-15(2)27-17(4)21(16(3)25-27)14-26(5)22(28)24-20-10-6-8-18(12-20)19-9-7-11-23-13-19/h6-13,15H,14H2,1-5H3,(H,24,28)
• InChIKey: RLZNYVJLUZKCHU-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}-3-methyl-1-[3-(pyridin-3-yl)phenyl]urea
• IUPAC传统名: 3-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methyl-1-[3-(pyridin-3-yl)phenyl]urea
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-N'-(3-pyridin-3-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.258584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9506195
• LogD (pH = 7.4): 3.0101388
• Log P: 3.0109634
• 摩尔折射率: 124.795 cm^3
• 极化性: 43.616665 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5